Information card for entry 4076412

Structure parameters

• Formula: C38 H55 Cl P3 Re
• Calculated formula: C38 H55 Cl P3 Re
• SMILES: [Re]12(Cl)([P](c3ccccc3)(C)C)([P](c3ccccc3)(C)C)([P](c3ccccc3)(C)C)C=CC(=[C]1=C2CCCCC)C(C)(C)C
• Title of publication: Hydrogen Shift Reactions of Rhenium Hydrido Carbyne Complexes
• Authors of publication: Chen, Jiangxi; Shi, Chuan; Sung, Herman Ho-Yung; Williams, Ian Duncan; Lin, Zhenyang; Jia, Guochen
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 1817
• a: 9.7693 ± 0.0001 Å
• b: 10.0002 ± 0.0001 Å
• c: 38.8107 ± 0.0004 Å
• α: 90°
• β: 95.089 ± 0.001°
• γ: 90°
• Cell volume: 3776.66 ± 0.07 ų
• Cell temperature: 143 K
• Ambient diffraction temperature: 143 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: 0.0497
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No