Information card for entry 4065419

Structure parameters

• Formula: C20 H14 Cl0 Mo N6 O4
• Calculated formula: C20 H14 Mo N6 O4
• SMILES: [Mo]1([n]2c(n(cc2)C)c2nc3ccccc3nc2c2n(cc[n]12)C)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Separation of Metal Binding and Electron Transfer Sites as a Strategy To Stabilize the Ligand-Reduced and Metal-Oxidized Form of [Mo(CO)4L]
• Authors of publication: Bulak, Ece; Varnali, Tereza; Schwederski, Brigitte; Bubrin, Denis; Fiedler, Jan; Kaim, Wolfgang
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 23
• Pages of publication: 6441
• a: 14.457 ± 0.005 Å
• b: 16.321 ± 0.006 Å
• c: 17.358 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4096 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 0.697
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No