Information card for entry 4107733

Structure parameters

• Formula: C29 H29 N4 O4 Re
• Calculated formula: C29 H29 N4 O4 Re
• SMILES: [Re]12([n]3ccccc3C3=CC=CC(N13)c1[n]2ccn1c1c(C)cc(cc1C)C)(C#[O])(C#[O])C#[O].O1CCCC1
• Title of publication: Pyridine Ring Opening at Room Temperature at a Rhenium Tricarbonyl Bipyridine Complex
• Authors of publication: Miguel A. Huertos; Julio Pérez; Lucía Riera
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 5662 - 5663
• a: 11.65564 ± 0.00013 Å
• b: 15.77604 ± 0.00014 Å
• c: 15.8509 ± 0.0002 Å
• α: 90°
• β: 114.267 ± 0.001°
• γ: 90°
• Cell volume: 2657.12 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.051
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.241
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No