Information card for entry 2205193

Structure parameters

• Chemical name: bis(butane-1,4-diammonium) bis(hydrogenphosphato)pentamolybdate monohydrate,
• Formula: C8 H32 Mo5 N4 O24 P2
• Calculated formula: C8 H32 Mo5 N4 O24 P2
• SMILES: [Mo]123(=O)(=O)O[Mo]45([O]3P3(=[O][Mo]6(O5)(=O)(=O)[O]5[Mo]7(O6)(=O)(=O)[O]3[Mo](O1)([O]2P5(=[O]4)O)(O7)(=O)=O)O)(=O)=O.[NH3+]CCCC[NH3+].[NH3+]CCCC[NH3+].O
• Title of publication: Butane-1,4-diammonium diphosphopentamolybdate: a new inorganic‒organic hybrid solid
• Authors of publication: Shailesh Upreti; A. Ramanan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: m414 - m416
• a: 19.4776 ± 0.0016 Å
• b: 14.0453 ± 0.0011 Å
• c: 21.1035 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5773.3 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.283
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes