Information card for entry 4064220

Structure parameters

• Formula: C31 H36 Cl N2 O4 Re
• Calculated formula: C31 H36 Cl N2 O4 Re
• SMILES: C(#[O])[Re](C#[O])(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(Cl)(C#[O])C#[O]
• Title of publication: Neutral and Cationic Mono- and Bis-N-heterocyclic Carbene Complexes Derived From Manganese and Rhenium Carbonyl Precursors
• Authors of publication: Martin, Thomas A.; Ellul, Charles E.; Mahon, Mary F.; Warren, Mark E.; Allan, David; Whittlesey, Michael K.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 8
• Pages of publication: 2200
• a: 11.043 ± 0.0002 Å
• b: 14.047 ± 0.0002 Å
• c: 19.87 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3082.25 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P b n m
• Hall space group symbol: -P 2c 2ab
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections included in the refinement: 0.0474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No