Information card for entry 2212241

Structure parameters

• Chemical name: Bis[2,2'-(butane-1,4-diyl)bis(1H-benzimidazolium)] α-octamolybdate(VI)
• Formula: C36 H40 Mo8 N8 O26
• Calculated formula: C36 H40 Mo8 N8 O26
• SMILES: c12[nH]c(CCCCc3[nH]c4c([nH+]3)cccc4)[nH+]c2cccc1.O1[Mo]23([O]4[Mo]5(O2)(O[Mo]26(O[Mo]78(O[Mo]9%10([O]([Mo]1(=O)(O9)([O]3[Mo]([O]56)(=O)[O]8%10)=O)[Mo]4([O]27)=O)(=O)=O)(=O)=O)(=O)=O)(=O)=O)(=O)=O.c12ccccc1[nH+]c(CCCCc1[nH]c3c([nH+]1)cccc3)[nH]2
• Title of publication: Bis[2,2'-(butane-1,4-diyl)bis(1<i>H</i>-benzimidazolium)] α-octamolybdate(VI)
• Authors of publication: Li-Jun Wang; Hong Jiang; Yong Wang; Kui-Zhan Shao; Zhong-Min Su
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m584 - m586
• a: 10.4046 ± 0.0004 Å
• b: 18.0223 ± 0.0007 Å
• c: 14.0282 ± 0.0005 Å
• α: 90°
• β: 104.989 ± 0.001°
• γ: 90°
• Cell volume: 2540.99 ± 0.17 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: 0.0466
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.0489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes