Information card for entry 4114610

Structure parameters

• Formula: C27 H54 Mo N3 P3 Si2
• Calculated formula: C27 H54 Mo N3 P3 Si2
• SMILES: [Mo]1([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)(=Nc2ccccc2)N([Si](C)(C)C)c2c(N1[Si](C)(C)C)cccc2
• Title of publication: The Synthesis and Reactivity of a Molybdenum (IV) Stretched-Dihydrogen Complex
• Authors of publication: Thomas M. Cameron; Carlos G. Ortiz; Ion Ghiviriga; Khalil A. Abboud; James M. Boncella
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 922 - 923
• a: 10.4675 ± 0.0006 Å
• b: 31.094 ± 0.002 Å
• c: 11.3851 ± 0.0006 Å
• α: 90°
• β: 111.721 ± 0.001°
• γ: 90°
• Cell volume: 3442.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0329
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No