Information card for entry 4065780

Structure parameters

• Formula: C39 H46 Cl2 O P3 Re
• Calculated formula: C39 H46 Cl2 O P3 Re
• SMILES: [Re](Cl)(Cl)([P](c1ccccc1)(C)C)([P](c1ccccc1)(C)C)([P](c1ccccc1)(C)C)#CCC(O)(c1ccccc1)c1ccccc1
• Title of publication: Rhenium Carbyne and η2-Vinyl Complexes from One-Pot Reactions of ReH5(PMe2Ph)3with Terminal Alkynes
• Authors of publication: Chen, Jiangxi; He, Guomei; Sung, Herman Ho-Yung; Williams, Ian Duncan; Lin, Zhenyang; Jia, Guochen
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 12
• Pages of publication: 2693
• a: 8.1451 ± 0.001 Å
• b: 12.1004 ± 0.001 Å
• c: 21.0248 ± 0.0013 Å
• α: 102.461 ± 0.007°
• β: 97.347 ± 0.007°
• γ: 104.028 ± 0.007°
• Cell volume: 1927.2 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No