Information card for entry 2209104

Structure parameters

• Chemical name: Tris(propane-1,3-diammonium) di-μ~5~-phosphato-pentamolybdate(VI) tetrahydrate
• Formula: C9 H44 Mo5 N6 O27 P2
• Calculated formula: C9 H44 Mo5 N6 O27 P2
• SMILES: [Mo]123(OP4(=O)[O]5[Mo]6([O]1P1(=O)[O]7[Mo]5(O6)(O[Mo]57([O]4[Mo](O1)(O5)(O3)(=O)=O)(=O)=O)(=O)=O)(O2)(=O)=O)(=O)=O.[NH3+]CCC[NH3+].[NH3+]CCC[NH3+].[NH3+]CCC[NH3+].O.O.O.O
• Title of publication: Tris(propane-1,3-diammonium) di-μ~5~-phosphato-pentamolybdate(VI) tetrahydrate
• Authors of publication: Hui-Yan Liu; Hai-Ying Wang; Feng Gao; Zai-Sheng Lu; De-Zhong Niu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: m1260 - m1262
• a: 12.971 ± 0.003 Å
• b: 15.608 ± 0.003 Å
• c: 16.75 ± 0.003 Å
• α: 90°
• β: 98.398 ± 0.003°
• γ: 90°
• Cell volume: 3354.7 ± 1.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes