Information card for entry 4089028

Structure parameters

• Formula: C28 H38 Cl2 O2 P3 Re
• Calculated formula: C28 H38 Cl2 O2 P3 Re
• SMILES: [Re](Cl)(Cl)([P](c1ccccc1)(C)C)([P](c1ccccc1)(C)C)([P](c1ccccc1)(C)C)#CC(=O)OCC
• Title of publication: Alkyne Metathesis Reactions of Rhenium(V) Carbyne Complexes
• Authors of publication: Bai, Wei; Lee, Ka-Ho; Sung, Herman H. Y.; Williams, Ian D.; Lin, Zhenyang; Jia, Guochen
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 22
• Pages of publication: 3808
• a: 8.69221 ± 0.00014 Å
• b: 32.1562 ± 0.0005 Å
• c: 11.6788 ± 0.0002 Å
• α: 90°
• β: 107.243 ± 0.0018°
• γ: 90°
• Cell volume: 3117.61 ± 0.09 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0361
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No