Information card for entry 2209797

Structure parameters

• Common name: [C~31~H~42~N~3~]~2~[Mo~6~O~19~]
• Chemical name: Bis(hexaethylpararosanilinium) hexamolybdate
• Formula: C62 H84 Mo6 N6 O19
• Calculated formula: C62 H84 Mo6 N6 O19
• SMILES: [Mo]1234([O]5678[Mo]9%10(O1)(O[Mo]15(O2)(O[Mo]27(O[Mo]6(O9)(O1)(O[Mo]8(O2)(O4)(O%10)=O)=O)(O3)=O)=O)=O)=O.C1(C=CC(C=C1)=[N+](CC)CC)=C(c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(CC)CC.C1(C=CC(C=C1)=[N+](CC)CC)=C(c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(CC)CC
• Title of publication: Bis(hexaethylpararosanilinium) hexamolybdate
• Authors of publication: Deng, Xiao-Tao; Wang, Xiao-Yan; Wang, Cheng-Gang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: m2000 - m2001
• a: 12.4002 ± 0.0013 Å
• b: 17.4038 ± 0.0018 Å
• c: 17.7311 ± 0.0018 Å
• α: 93.366 ± 0.002°
• β: 109.955 ± 0.002°
• γ: 98.015 ± 0.002°
• Cell volume: 3538.4 ± 0.6 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes