Information card for entry 4104509

Structure parameters

• Formula: C21 H37 Mo N2 P3
• Calculated formula: C21 H37 Mo N2 P3
• SMILES: [MoH2]123([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[CH]4c5nc6c(nc5[CH]3=[CH]2=[CH]1=4)cccc6
• Title of publication: Multiple Modes for Coordination of Phenazine to Molybdenum: Ring Fusion Promotes Access to η4-Coordination, Oxidative Addition of Dihydrogen and Hydrogenation of Aromatic Nitrogen Compounds
• Authors of publication: Sattler, Aaron; Zhu, Guang; Parkin, Gerard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Journal issue: 22
• Pages of publication: 7828 - 7838
• a: 9.2889 ± 0.0005 Å
• b: 11.5097 ± 0.0006 Å
• c: 23.4023 ± 0.0013 Å
• α: 90°
• β: 101.214 ± 0.001°
• γ: 90°
• Cell volume: 2454.2 ± 0.2 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No