Information card for entry 4104505

Structure parameters

• Formula: C45 H88 Mo2 N2 P6
• Calculated formula: C30 H64 Mo2 N2 P6
• SMILES: [MoH2]123([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[CH]4c5c(n[c]67[Mo]89%10%11([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[cH]6[cH]8[cH]9[cH]%10[c]7%11n5)[CH]3=[CH]2[CH]1=4
• 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: 18.174 ± 0.0016 Å
• b: 9.4426 ± 0.0008 Å
• c: 26.621 ± 0.002 Å
• α: 90°
• β: 97.48 ± 0.001°
• γ: 90°
• Cell volume: 4529.5 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No