Information card for entry 7210579

Structure parameters

• Formula: C40 H68 Mo8 N16 O26
• Calculated formula: C40 H52 Mo8 N16 O26
• SMILES: c1n(cc(n1)CC)[Mo]123([O]4[Mo]567(O[Mo]89%10([Mo]1(O2)([O]36)(=O)(=O)(O8)[O]79[Mo]123([O]65[Mo]54(O[Mo]4765([Mo](n5cnc(c5)CC)([O]%102)(=O)(=O)(O4)[O]37)(=O)=O)(=O)(=O)O1)=O)(=O)=O)=O)(=O)=O.c1cncn1CC.c1n(CC)ccn1.c1n(cnc1)CC.c1cncn1CC.c1ncn(CC)c1.c1n(CC)cnc1
• 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: 12.1992 ± 0.0004 Å
• b: 23.5887 ± 0.0006 Å
• c: 11.8092 ± 0.0004 Å
• α: 90°
• β: 109.758 ± 0.003°
• γ: 90°
• Cell volume: 3198.19 ± 0.18 ų
• Cell temperature: 293 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No