Information card for entry 1513005

Structure parameters

• Formula: C21 H31 Cu2 Mo5 N14 O23 P2
• Calculated formula: C21 H31 Cu2 Mo5 N14 O23 P2
• SMILES: [Mo]123([O]4[Mo]5(=O)(O[Mo]67(OP4(=O)[O]4[Mo]8(O6)([O]7P(=O)([O]3[Mo]4(=[O][Cu]([n]3c[nH]cc3)[n]3c[nH]cc3)(=[O][Cu]([n]3c[nH]cc3)[n]3c[nH]cc3)(O8)O2)O5)(=O)=O)(=O)=O)(=O)O1)(=O)=O.[nH]1c[nH+]cc1.[nH]1cc[nH+]c1.[nH]1c[nH+]cc1
• 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: 8.8032 ± 0.0015 Å
• b: 23.534 ± 0.004 Å
• c: 20.553 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4258.1 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1123
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No