Information card for entry 4107386

Structure parameters

• Common name: iqmop3
• Formula: C18 H34 Mo N P3
• Calculated formula: C18 H34 Mo N P3
• SMILES: [Mo]12345([n]6[cH]1[c]15cccc[c]41[cH]3[cH]26)([P](C)(C)C)([P](C)(C)C)[P](C)(C)C
• Title of publication: New Modes for Coordination of Aromatic Heterocyclic Nitrogen Compounds to Molybdenum: Catalytic Hydrogenation of Quinoline, Isoquinoline, and Quinoxaline by Mo(PMe3)4H4
• Authors of publication: Guang Zhu; Keliang Pang; Gerard Parkin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 1564 - 1565
• a: 14.1285 ± 0.0014 Å
• b: 12.2475 ± 0.0012 Å
• c: 12.9005 ± 0.0013 Å
• α: 90°
• β: 94.425 ± 0.002°
• γ: 90°
• Cell volume: 2225.6 ± 0.4 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 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: 0.0602
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No