Information card for entry 1513006

Structure parameters

• Formula: C21 H31 Cu2 Mo5 N14 O27 P2
• Calculated formula: C21 H31 Cu2 Mo5 N14 O27 P2
• SMILES: [Mo]123(O[Mo]45(=O)([O]6[Mo]7(O5)(=O)(=O)O[Mo]58([O]([Mo](O2)(=O)(=O)(OP(=O)([O]34)[O]78)O5)P6(=O)O1)(=O)=O)=O)(=O)=O.[Cu]([n]1c[nH]cc1)[n]1c[nH]cc1.[Cu]([n]1c[nH]cc1)[n]1c[nH]cc1.O.[nH]1cc[nH+]c1.[nH]1c[nH+]cc1.[nH]1cc[nH+]c1
• 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: 8.77 ± 0.003 Å
• b: 18.565 ± 0.006 Å
• c: 13.97 ± 0.005 Å
• α: 90°
• β: 107.916 ± 0.006°
• γ: 90°
• Cell volume: 2164.2 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.582
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No