Information card for entry 4114058

Structure parameters

• Formula: C36 H71 N P2 Re Si2
• Calculated formula: C36 H71 N P2 Re Si2
• SMILES: [ReH]12([P](C[Si](N2[Si](C)(C)C[P]1(C1CCCCC1)C1CCCCC1)(C)C)(C1CCCCC1)C1CCCCC1)=C1CCCCC1
• Title of publication: A π-Basic Rhenium Center that Effects Cyclohexene Isomerization to a β-Agostic Carbene Ligand
• Authors of publication: Oleg V. Ozerov; Lori A. Watson; Maren Pink; Kenneth G. Caulton
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 9604 - 9605
• a: 12.4472 ± 0.0007 Å
• b: 35.944 ± 0.002 Å
• c: 8.7929 ± 0.0005 Å
• α: 90°
• β: 91.507 ± 0.001°
• γ: 90°
• Cell volume: 3932.6 ± 0.4 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 6
• 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: 0.0617
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No