Information card for entry 4328833

Structure parameters

• Formula: C27 H55 Cl Mo N O P3
• Calculated formula: C27 H55 Cl Mo N O P3
• SMILES: [Mo]([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)(Cl)(=Nc1c(cccc1C(C)C)C(C)C)OC1CCCCC1
• Title of publication: Mechanistic Aspects of Hydrosilylation Catalyzed by (ArN=)Mo(H)(Cl)(PMe3)3
• Authors of publication: Andrey Y. Khalimon; Oleg G. Shirobokov; Erik Peterson; Razvan Simionescu; Lyudmila G. Kuzmina; Judith A.K. Howard; Georgii I. Nikonov
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 4300 - 4313
• a: 12.6249 ± 0.0011 Å
• b: 19.6456 ± 0.0017 Å
• c: 13.7219 ± 0.0012 Å
• α: 90°
• β: 102.575 ± 0.001°
• γ: 90°
• Cell volume: 3321.7 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No