Information card for entry 2216907

Structure parameters

• Chemical name: Bis[2-(pyrimidin-2-ylamino)pyrimidinium] hexamolybdate
• Formula: C16 H16 Mo6 N10 O19
• Calculated formula: C16 H16 Mo6 N10 O19
• SMILES: c1(Nc2ncccn2)[nH+]cccn1.O=[Mo]1234O[Mo]567(=O)O[Mo]89(=O)([O]%10%1125[Mo]2(=O)(O[Mo]%10(=O)(O4)(O[Mo]%11(=O)(O2)(O1)O9)O6)(O8)O7)O3.c1(Nc2ncccn2)nccc[nH+]1
• Title of publication: Bis[2-(pyrimidin-2-ylamino)pyrimidinium] hexamolybdate
• Authors of publication: Chun-Wei Yeh; Chia-Her Lin; Jhy-Der Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m41 - m41
• a: 10.4338 ± 0.0019 Å
• b: 13.7437 ± 0.0019 Å
• c: 11.0792 ± 0.0017 Å
• α: 90°
• β: 105.471 ± 0.013°
• γ: 90°
• Cell volume: 1531.2 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0957
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes