Information card for entry 7210580

Structure parameters

• Formula: C36 H64 Mo8 N12 O26
• Calculated formula: C36 H60 Mo8 N12 O26
• SMILES: c1n(cc[n]1[Mo]123([O]4[Mo]567(=O)[O]89[Mo]%10%11%12(=O)[O]%135[Mo](O%12)(=O)(=O)(O[Mo]5%13(=O)([O]%11[Mo]([n]%11cn(cc%11)C(C)C)(O5)(=O)([O]%10[Mo]9(O6)(=O)(=O)O[Mo]248(=O)(O1)=O)=O)=O)[O]37)(=O)=O)C(C)C.c1nccn1C(C)C.n1ccn(c1)C(C)C.c1nccn1C(C)C.n1ccn(c1)C(C)C
• Title of publication: A new synthetic approach to functionalize oxomolybdenum complexes
• Authors of publication: Chen, Baokuan; Lin, Zhengguo; Wang, Bo; Feng, Xiao; Fan, Linyuan; Yang, Song; Huang, Xianqiang; Hu, Changwen
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 37
• Pages of publication: 7410
• a: 10.1921 ± 0.0004 Å
• b: 21.5036 ± 0.0009 Å
• c: 15.3277 ± 0.0005 Å
• α: 90°
• β: 120.334 ± 0.002°
• γ: 90°
• Cell volume: 2899.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.027
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.232
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No