Information card for entry 1513004

Structure parameters

• Common name: phoshomolybdates
• Formula: C15 H25 Mo5 N10 O27 P2
• Calculated formula: C15 H25 Mo5 N10 O27 P2
• SMILES: P12(=O)[O]3[Mo]45(=O)(=O)O[Mo]67([O]4P4(=O)[O]8[Mo]3(O5)(=O)(=O)O[Mo]8(=O)(=O)(O1)O[Mo](=O)(=O)(O6)([O]27)O4)(=O)=O.[nH]1c[nH+]cc1.[nH]1c[nH+]cc1.[nH]1c[nH+]cc1.[nH]1c[nH+]cc1.[nH]1cc[nH+]c1.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: 12.8917 ± 0.0018 Å
• b: 18.165 ± 0.003 Å
• c: 16.881 ± 0.002 Å
• α: 90°
• β: 94.444 ± 0.002°
• γ: 90°
• Cell volume: 3941.3 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0772
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.412
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No