Information card for entry 7210583

Structure parameters

• Formula: C12 H18 Mo N6 O3
• Calculated formula: C12 H18 Mo N6 O3
• SMILES: c1cn(c[n]1[Mo](=O)([n]1ccn(c1)C)([n]1ccn(c1)C)(=O)=O)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: 11.6102 ± 0.0009 Å
• b: 11.6102 ± 0.0009 Å
• c: 19.4306 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2268.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No