Information card for entry 4121012

Structure parameters

• Formula: C48 H39 N2 O2 P2 Rh
• Calculated formula: C48 H39 N2 O2 P2 Rh
• SMILES: [RhH2]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)n2c3c(c(c4c3[n]1ccc4)C(=O)O)ccc2
• Title of publication: Tuning the Reactivity of an Actor Ligand for Tandem CO2 and C-H Activations: From Spectator Metals to Metal-Free
• Authors of publication: Vincent T. Annibale; Daniel A. Dalessandro; Datong Song
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 16175 - 16183
• a: 21.9545 ± 0.0008 Å
• b: 8.8698 ± 0.0003 Å
• c: 21.0407 ± 0.0006 Å
• α: 90°
• β: 108.238 ± 0.001°
• γ: 90°
• Cell volume: 3891.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0605
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No