Information card for entry 4115321

Structure parameters

• Formula: C22 H36 Mo N P3
• Calculated formula: C22 H36 Mo N P3
• SMILES: [Mo]12345([c]67[c]5([cH]4[cH]3[cH]2[cH]17)cc1ccccc1n6)([P](C)(C)C)([P](C)(C)C)[P](C)(C)C
• 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: 8.631 ± 0.008 Å
• b: 17.489 ± 0.016 Å
• c: 16.349 ± 0.014 Å
• α: 90°
• β: 92.228 ± 0.018°
• γ: 90°
• Cell volume: 2466 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.236
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.157
• Weighted residual factors for all reflections included in the refinement: 0.1895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No