Information card for entry 4104504

Structure parameters

• Formula: C30 H62 Mo2 N2 P6
• Calculated formula: C30 H62 Mo2 N2 P6
• SMILES: n1[c]23[Mo]4567([P](C)(C)C)([cH]2[cH]4[cH]5[cH]6[c]37n[c]23[c]41[Mo]1562([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[cH]3[cH]1[cH]5[cH]46)([P](C)(C)C)[P](C)(C)C
• 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: 14.5169 ± 0.001 Å
• b: 9.0962 ± 0.0006 Å
• c: 16.3795 ± 0.0011 Å
• α: 90°
• β: 115.463 ± 0.001°
• γ: 90°
• Cell volume: 1952.8 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.1025
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No