Information card for entry 2219187

Structure parameters

• Chemical name: {2,2'-[(2,2-Dimethylpropane-1,3- diyl)bis(nitrilomethylidyne)]diphenolato}dioxidomolybdenum(VI)
• Formula: C19 H20 Mo N2 O4
• Calculated formula: C19 H20 Mo N2 O4
• SMILES: [Mo]123(=O)(=O)Oc4c(C=[N]3CC(C[N]2=Cc2c(O1)cccc2)(C)C)cccc4
• Title of publication: {2,2'-[(2,2-Dimethylpropane-1,3-diyl)bis(nitrilomethylidyne)]diphenolato}dioxidomolybdenum(VI)
• Authors of publication: Abbasi, Alireza; Sheikhshoaie, Iran; Saghaei, Abbas; Monadi, Niaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: m1036
• a: 9.3875 ± 0.001 Å
• b: 9.5597 ± 0.001 Å
• c: 11.0422 ± 0.0011 Å
• α: 104.679 ± 0.0017°
• β: 108.194 ± 0.0017°
• γ: 101.122 ± 0.0017°
• Cell volume: 869.87 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.023
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes