Information card for entry 2203376

Structure parameters

• Chemical name: Bis(1,4-Diazoniabicyclo[2,2,2]octane)octamolybdate tetrahydrate
• Formula: C12 H36 Mo8 N4 O30
• Calculated formula: C12 H36 Mo8 N4 O30
• SMILES: [Mo]12(=O)([O]3[Mo]456([O]1[Mo]17([O]86[Mo]69([O]%104[Mo]3(O2)(=O)(=O)O[Mo]2%10(O5)(=O)[O]9[Mo]3(O[Mo]459([O]%10[Mo]%11(O2)([O]2[Mo]%12%13%10(=O)[O]%10%14[Mo]2(O%11)(=O)(=O)O[Mo]%10(O%12)(=O)[O]2[Mo]%10(=O)([O]%11[Mo]%142(=O)([O]4%13[Mo]%11(O%10)(=O)(=O)O9)O5)(=O)=O)(=O)=O)=O)([O]6[Mo]8(O3)(=O)(=O)O7)(=O)=O)(=O)O1)=O)=O)(=O)=O.O.O.[NH+]12CC[NH+](CC1)CC2.O.O.[NH+]12CC[NH+](CC1)CC2.O.O.[NH+]12CC[NH+](CC1)CC2.O.O.[NH+]12CC[NH+](CC1)CC2
• Title of publication: Bis(1,4-Diazoniabicyclo[2.2.2]octane) octamolybdate(VI) tetrahydrate
• Authors of publication: Fang, Rui-Qin; Zhang, Xian-Ming; Wu, Hai-Shun; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: m359 - m361
• a: 7.888 ± 0.0003 Å
• b: 22.9733 ± 0.0009 Å
• c: 10.3234 ± 0.0004 Å
• α: 90°
• β: 111.704 ± 0.001°
• γ: 90°
• Cell volume: 1738.12 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.022
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes