Information card for entry 4115322

Structure parameters

• Formula: C21 H36 Mo N P3
• Calculated formula: C21 H35.8 Mo N P3
• SMILES: [MoH]12345([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[c]67[c]5([cH]4[cH]3[cH]2[cH]17)c1ccccc1[N-]6.[Mo]12345([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[c]67[c]5([cH]4[cH]3[cH]2[cH]17)c1ccccc1N6
• Title of publication: The Reactivity of Mo(PMe3)6 towards Heterocyclic Nitrogen Compounds: Transformations Relevant to Hydrodenitrogenation
• Authors of publication: Guang Zhu; Joseph M. Tanski; David G. Churchill; Kevin E. Janak; Gerard Parkin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 13658 - 13659
• a: 52.243 ± 0.004 Å
• b: 13.0264 ± 0.0009 Å
• c: 18.3017 ± 0.0013 Å
• α: 90°
• β: 100.512 ± 0.001°
• γ: 90°
• Cell volume: 12246 ± 1.5 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.218
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No