Information card for entry 2015993

Structure parameters

• Chemical name: Poly[propylene-1,3-diammonium [tetra-μ~3~-oxo-hexaoxotrimolybdenum(VI)] dihydrate]
• Formula: C3 H16 Mo3 N2 O12
• Calculated formula: C3 H16 Mo3 N2 O12
• SMILES: [Mo]123(=O)(=O)[O]4[Mo]5(=O)(=O)[O]3[Mo](=O)(=O)(O5)[O]1[Mo]1([O]23)(=O)(=O)[O]2[Mo]43(=O)(=O)O[Mo]2(O1)(=O)=O.O.O.[NH3+]CCC[NH3+].O.O.[NH3+]CCC[NH3+]
• Title of publication: Poly[propane-1,3-diammonium [tetra-μ~3~-oxo-hexaoxotrimolybdenum(VI)] dihydrate]
• Authors of publication: Cong Deng; Bi-Zhou Lin; Guo-Hua Han; Ling Bai
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: m256 - m258
• a: 7.633 ± 0.0015 Å
• b: 8.7 ± 0.0017 Å
• c: 11.174 ± 0.002 Å
• α: 107.86 ± 0.02°
• β: 96.556 ± 0.007°
• γ: 94.816 ± 0.006°
• Cell volume: 696.1 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes