Information card for entry 1518797

Structure parameters

• Common name: MO2(DAniF)3(OCH2CH3(HOCH2CH3)
• Formula: C49 H56 Mo2 N6 O8
• Calculated formula: C49 H56 Mo2 N6 O8
• SMILES: [Mo]123([Mo]([OH]CC)(N(C=[N]1c1ccc(OC)cc1)c1ccc(OC)cc1)(N(C=[N]2c1ccc(OC)cc1)c1ccc(OC)cc1)N(C=[N]3c1ccc(OC)cc1)c1ccc(OC)cc1)[OH]CC
• Title of publication: Dimolybdenum dimers spaced by phenylene groups: The experimental models for study of electronic coupling
• Authors of publication: Hao Leia; Xuan Xiaob; Miao Menga; Tao Chenga; Yao Shua; Ying Ning Tana; Chun Y. Liua
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2015
• Journal volume: 424
• Pages of publication: 63 - 74
• a: 15.1128 ± 0.0008 Å
• b: 17.4546 ± 0.0009 Å
• c: 18.3611 ± 0.0009 Å
• α: 90°
• β: 92.131 ± 0.001°
• γ: 90°
• Cell volume: 4840.1 ± 0.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0493
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No