Information card for entry 2233196

Structure parameters

• Chemical name: Bis[1,1'-(1,3-phenylenedimethylene)di(1<i>H</i>-imidazol-3-ium)] β-octamolybdate
• Formula: C28 H32 Mo8 N8 O26
• Calculated formula: C28 H32 Mo8 N8 O26
• SMILES: c1[nH]c[n+](c1)Cc1cccc(c1)Cn1cc[nH+]c1.[O]12[Mo]3(=O)O[Mo]45(O[Mo]6(O3)([O]4[Mo]3(=O)O[Mo]1(=O)(=O)(O[Mo]2(O3)(=O)(=O)O[Mo](O5)(=O)=O)O[Mo](O6)(=O)=O)(=O)=O)(=O)=O.c1cn(c[nH+]1)Cc1cccc(c1)Cn1cc[nH+]c1
• Title of publication: Bis[1,1'-(1,3-phenylenedimethylene)di(1<i>H</i>-imidazol-3-ium)] β-octamolybdate
• Authors of publication: Wang, Xiao-Dan; Hou, Guang-Feng; Yu, Ying-Hui; Gao, Jin-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: m50
• a: 12.163 ± 0.002 Å
• b: 12.785 ± 0.003 Å
• c: 14.937 ± 0.003 Å
• α: 90°
• β: 96.82 ± 0.03°
• γ: 90°
• Cell volume: 2306.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0328
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.057
• 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