Information card for entry 4078513

Structure parameters

• Formula: C28 H34 Cl2 N3 O2 Re
• Calculated formula: C28 H34 Cl2 N3 O2 Re
• SMILES: [Re]12(=O)(N(c3c(cc(cc3C)C)C)Cc3[n]1c(ccc3)CN2c1c(cc(cc1C)C)C)C(=O)C.C(Cl)Cl
• Title of publication: Synthesis of Oxorhenium Acetyl and Benzoyl Complexes Incorporating Diamidopyridine Ligands: Implications for the Mechanism of CO Insertion
• Authors of publication: Lilly, Cassandra P.; Boyle, Paul D.; Ison, Elon A.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 11
• Pages of publication: 4295
• a: 7.9735 ± 0.0006 Å
• b: 13.8238 ± 0.001 Å
• c: 25.7538 ± 0.0018 Å
• α: 90°
• β: 95.107 ± 0.004°
• γ: 90°
• Cell volume: 2827.4 ± 0.4 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0699
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No