Information card for entry 1513002

Structure parameters

• Common name: copper imidazole based phoshomolybdate
• Formula: C18 H28 Cu Mo5 N12 O28 P2
• Calculated formula: C18 H28 Cu Mo5 N12 O28 P2
• SMILES: P12(=O)[O]3[Mo]45(=O)(=O)O[Mo]63(O[Mo]37([O]2[Mo]2(O[Mo]([O]4P(=O)(O2)[O]67)(O5)(=O)(=O)O1)(=O)(=O)O3)(=O)=O)(=O)=O.[Cu]([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1c[nH]cc1)[OH2].[nH]1c[nH+]cc1.[nH]1c[nH+]cc1.[nH]1c[nH+]cc1.O.O.O.O
• Title of publication: Crystallization of phosphomolybdate clusters mediated by copper azole complexes: Influence of pH and temperature
• Authors of publication: Jency Thomas; Dinesh Kumar; Arunachalam Ramanan
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 396
• Pages of publication: 126 - 135
• a: 8.6046 ± 0.0012 Å
• b: 27.135 ± 0.004 Å
• c: 18.405 ± 0.003 Å
• α: 90°
• β: 90.415 ± 0.003°
• γ: 90°
• Cell volume: 4297.2 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0953
• Residual factor for significantly intense reflections: 0.0887
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.396
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No