Information card for entry 8103292

Structure parameters

• Formula: C18 H22 Mo8 N3 Na O34
• Calculated formula: C18 H22 Mo8 N3 Na O34
• SMILES: [Mo]123([O])([O]456[Mo]7(O3)(=O)(=O)O[Mo]386([O]2[Mo]26([O]1[Mo]195([O]5[Mo]4(O7)(=O)(=O)[O]8[Mo]45([O]329[Mo](O1)(=O)(=O)(O4)O6)(=O)=O)=O)(=O)=O)=O)=O.O=C(O)c1cc[nH+]cc1.O=C(O)c1cc[nH+]cc1.OC(=O)c1cc[nH+]cc1.[Na+].O.O
• Title of publication: Crystal structure of tris(4-carboxypyridinium) diaquasodium b-octamolybdate, [C6H6NO2]3[Na(H2O)2(Mo8O26)]
• Authors of publication: Guang-Rui Yang; Wen-Hang Zhai; Bing-Tao Liu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 1
• Pages of publication: 47
• a: 15.329 ± 0.003 Å
• b: 13.598 ± 0.002 Å
• c: 21.674 ± 0.004 Å
• α: 90°
• β: 109.345 ± 0.001°
• γ: 90°
• Cell volume: 4262.7 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No