Search Results

You searched for all publications:

with publication states 'Published (Approved)'

Search Again...

These results only include publications that have been reviewed and processed by Diamond Light Source. To also view papers that have not yet been processed click here.

You can use the folder icon under Actions to collate papers as required. You can then click on View Folder in the left-hand navigation to review and/or download your folder.

Exact matches
Related results

6 items found (0 items not approved), displaying all items.1

Instruments / Technical Area	Publication Details	Published
I19-Small Molecule Single Crystal Diffraction	Melaminium lanthanide oxalate coordination compounds – synthesis and structural varieties Liana Vella-Zarb , Ulrich Baisch Zeitschrift Für Anorganische Und Allgemeine Chemie 643, 1712 - 1716 DOI: 10.1002/zaac.201700299 Diamond Proposal Number(s): [6749] Show Abstract ▼ Abstract: A crystal engineering approach affords novel crystalline ionic coordination networks occurring in two different compositions. [C3H7N6]6[Ln(C2O4)4][NO3] (1) (Ln = Dy, Ho), which is isostructural to its ytterbium homologue and [C3H7N6][Ln(C2O4)2(H2O)] (2) (Ln = Ce, Gd). The crystal structure of 1 is based on the interaction between isolated monomeric building-blocks of [Ln(C2O4)4]5– and melaminium cations. The melaminium cations form parallel layers, in which the lanthanide oxalato anion is intercalated. On the other hand, 2 consists of a 2D framework of interconnected lanthanide oxalate units with isolated melaminium cations intercalated between the metal complex layers.	Nov 2017
I19-Small Molecule Single Crystal Diffraction	Water-soluble β-aminobisulfonate building blocks for pH and Cu 2+ indicators Maria A. Cardona , Marina Kveder , Ulrich Baisch , Mike Probert , David C. Magri Rsc Advances 6, 84712 - 84721 DOI: 10.1039/C6RA17791C Diamond Proposal Number(s): [6749] Show Abstract ▼ Abstract: Two water-soluble phenyl β-aminobisulfonate ligands were synthesised and characterised by spectroscopic techniques including UV-visible absorption, electron paramagnetic resonance (EPR) and 1H NMR spectroscopy. The acid–base and complexometric binding properties were studied in water and methanol, respectively. Single crystal X-ray crystallography was used to elucidate the solid-state properties. The pKas of the phenyl β-aminobisulfonate 1 and methoxyphenyl β-aminobisulfonate 2 were evaluated to be 3.1 and 4.4, respectively. UV-visible, EPR and NMR spectroscopy provide direct evidence for complexation of 2 with Cu2+ in methanol due to coordination with the pendant methoxy moiety. The EPR and NMR data of 1 show evidence for some interaction, although no such conclusion could be derived from the UV-visible absorption spectra. The results highlight the potential of phenyl β-aminobisulfonates as building blocks for developing water-soluble pH and cation chemosensors.	Sep 2016
I19-Small Molecule Single Crystal Diffraction	Water-soluble amino(ethanesulfonate) and [bis(ethanesulfonate)] anthracenes as fluorescent photoinduced electron transfer (PET) pH indicators and Fe3+ chemosensors Maria A. Cardona , Carl J. Mallia , Ulrich Baisch , David C. Magri Rsc Advances 6, 3783 - 3791 DOI: 10.1039/C5RA22341E Diamond Proposal Number(s): [8682] Show Abstract ▼ Abstract: Two novel water-soluble anthracene-based fluorescent indicators appended with amino(ethanesulfonate) groups were designed and synthesised. A monoethanesulfonated or diethanesulfonate ligand is located in the proximity of a tertiary amino moiety separated by a methylene spacer at the 9-position of an anthracene fluorophore. The molecular structure of the monoethanesulfonated species was determined by single crystal X-ray diffraction. The molecules were studied by UV-visible absorption and fluorescence spectroscopy in water as molecular probes for protons and cations. The anthracene probes function according to a photoinduced electron transfer (PET) mechanism based on a ‘fluorophore–spacer–receptor’ format resulting in blue fluorescence on protonation. The excited state pK*a values were evaluated to be 5.7 and 7.4, respectively, for the di- and monoethanesulfonated anthracenes at a constant ionic strength of 0.1 M NaCl. The monoethanesulfonated indicator exhibits a high fluorescence quantum yield of 0.62 in acidic solution, and an enhancement factor (EF) of 9, while the diethanesulfonated indicator has a more modest fluorescence quantum yield of 0.17 and an EF of 2.4. Under acidic conditions both indicators are susceptible to selective quenching of the fluorescence by Fe3+ with linear responses between 0.6–8.9 mM and 0.3–5.0 mM Fe3+ for the diethanesulfonated and monoethanesulfonated anthracenes, respectively. The lack of a vertex in the Job's plots indicates no metal–ligand complexation suggesting the fluorescence quenching may be due to an inner filter effect from Fe3+ absorbance.	Jan 2016
I19-Small Molecule Single Crystal Diffraction	Towards understanding P-gp resistance: a case study of the antitumour drug cabazitaxel Ulrich Baisch , Liana Vella-Zarb Crystengcomm 16 (44), 10161-10164 DOI: 10.1039/C4CE01279H Diamond Proposal Number(s): [6749] Show Abstract ▼ Abstract: A detailed structural study and Hirshfeld surface analysis of cabazitaxel in its anhydrous, hydrated and solvated forms have revealed that the three-dimensional architecture of the drug molecule is retained regardless of the crystalline environment. This prompted comparison with its taxane predecessors, suggesting key factors contributing to cabazitaxel's poor affinity to P-gp.	Aug 2014
I19-Small Molecule Single Crystal Diffraction	The devil is in the detail: a rare H-bonding motif in new forms of docetaxel Liana Vella-Zarb , Robert E. Dinnebier , Ulrich Baisch Crystal Growth & Design 13 (10), 4402-4410 DOI: 10.1021/cg400814a Diamond Proposal Number(s): [6749] Show Abstract ▼ Abstract: Docetaxel is a semisynthetic analog of the taxane paclitaxel, pivotal for the treatment of various types of cancer. Minor differences in its chemical structure give docetaxel a slightly better water solubility profile when compared to paclitaxel. An understanding of the hydrogen-bonding network in docetaxel is therefore imperative if an explanation for its improved solubility over its predecessor is to be sought. New crystalline forms for solvated (ethanol), hydrated, and anhydrous docetaxel are reported. The crystal structures were determined by single crystal synchrotron and laboratory powder X-ray diffraction experiments on crystalline materials resulting from polymorph screening tests in various solvents. Variable-temperature experiments were carried out over ranges between 20 and 130 °C, with subsequent loss of crystal water at 70 and 90 °C. The resulting structures are discussed in terms of their intermolecular interactions, molecular conformations, and packing motifs. A rare hydrogen-bonding motif, observed between carbamate and tetracyclic ether groups, was found in the packing of all phases of docetaxel. Subtle but significant changes in structural hydrogen bonding motifs are discussed and their differences supported and visualized by Hirshfeld surface calculations and related two-dimensional fingerprint plots.	Sep 2013
I19-Small Molecule Single Crystal Diffraction	Small molecule, high impact: the role of water in the crystallization of paclitaxel Liana Vella-Zarb , Ulrich Baisch , Robert Dinnebier Journal Of Pharmaceutical Sciences 102 (2), 674-683 DOI: 10.1002/jps.23404 Diamond Proposal Number(s): [6749] Show Abstract ▼ Abstract: Paclitaxel is an important antineoplastic drug, which is used widely in the treatment of many forms of cancer. The crystal structures of the anhydrous form and the hemihydrate were determined from laboratory X-ray powder diffraction data, whereas the dihydrate was solved from single-crystal synchrotron diffraction data. Intermolecular spaces allow for the inclusion of loosely bound water molecules, which are then lost easily upon heating. All three forms were found to crystallize in the orthorhombic spacegroup P212121, with Z′ = 2. The unit cell parameters were found to be a = 9.6530(3) Å, b = 28.1196(8) Å, c = 33.5378(14) Å, and V = 9103.5(5) Å for the anhydrous form (363 K); a = 9.6890(2) Å, b = 28.0760(4) Å, c = 33.6166(8) Å, and V = 9144.7(3) Å3 for the hemihydrate (333 K); and a = 9.512(6) Å, b = 28.064(16) Å, c = 33.08(2) Å, and V = 8829.0(9) Å3 for the dihydrate (120 K). Water loss occurs in two steps between 120 K ≤ t ≤ 363 K. The thermal stability of the hydrates and accompanying unit cell changes were observed in situ via temperature-resolved X-ray powder diffraction and thermogravimetric analysis.	Nov 2012

Publications Database

Search Results

You searched for all publications:

Search Again...

Subject Areas (check all that apply) select all

Instruments used to collect data (check all that apply) select all

Collaborations involved (check all that apply) select all

Diamond Offline Facilities used

Relevant Technical Areas (check all that apply) select all

Menu for Anonymous User