Information card for entry 2207019

Structure parameters

• Chemical name: Bis(hexane-1,6-diaminium) di-μ~5~-hydrogenphosphato-penta-μ~2~-oxo-pentakis[dioxomolybdenum(VI)] dihydrate
• Formula: C12 H42 Mo5 N4 O25 P2
• Calculated formula: C12 H42 Mo5 N4 O25 P2
• SMILES: [Mo]123([O]4[Mo]5([O]6[Mo]7([O]8[Mo]9([O]([Mo]([O]=P48O)(O9)(=O)(=O)O3)P6(O)=[O]1)(O7)(=O)=O)(O5)(=O)=O)(O2)(=O)=O)(=O)=O.O.O.[NH3+]CCCCCC[NH3+].[NH3+]CCCCCC[NH3+]
• Title of publication: Bis(hexane-1,6-diaminium) di-μ~5~-hydrogenphosphato-penta-μ~2~-oxo-pentakis[dioxomolybdenum(VI)] dihydrate
• Authors of publication: Fang, Rui-Qin; Zhang, Xian-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: m1933 - m1934
• a: 11.0814 ± 0.0013 Å
• b: 11.95 ± 0.0014 Å
• c: 14.2178 ± 0.0017 Å
• α: 103.038 ± 0.002°
• β: 100.388 ± 0.002°
• γ: 103.746 ± 0.001°
• Cell volume: 1726.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes