Information card for entry 4072680

Structure parameters

• Formula: C57 H75 N4 O3 Rh
• Calculated formula: C57 H75 N4 O3 Rh
• SMILES: [Rh](=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(C#[O])(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)OC(=O)C
• Title of publication: Rhodium N-Heterocyclic Carbene Carboxylato Complexes: Synthesis, Structure Determination, and Catalytic Activity in the Hydroformylation of Alkenes
• Authors of publication: Praetorius, Jeremy M.; Kotyk, Matthew W.; Webb, Jonathan D.; Wang, Ruiyao; Crudden, Cathleen M.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 4
• Pages of publication: 1057
• a: 12.4289 ± 0.0008 Å
• b: 21.2152 ± 0.0014 Å
• c: 19.9599 ± 0.0013 Å
• α: 90°
• β: 93.345 ± 0.001°
• γ: 90°
• Cell volume: 5254.1 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.0438
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No