Information card for entry 4130611

Structure parameters

• Formula: C30 H48 N O P2 Rh
• Calculated formula: C30 H48 N O P2 Rh
• SMILES: [Rh]12([P](Cc3[n]2c(C[P]1(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C)C(=O)c1ccccc1
• Title of publication: Bottom-Up Construction of a CO2-Based Cycle for the Photocarbonylation of Benzene, Promoted by a Rhodium(I) Pincer Complex.
• Authors of publication: Anaby, Aviel; Feller, Moran; Ben-David, Yehoshoa; Leitus, Gregory; Diskin-Posner, Yael; Shimon, Linda J. W.; Milstein, David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 31
• Pages of publication: 9941 - 9950
• a: 10.532 ± 0.002 Å
• b: 17.22 ± 0.003 Å
• c: 17.597 ± 0.004 Å
• α: 93.68 ± 0.03°
• β: 106.38 ± 0.03°
• γ: 91.7 ± 0.03°
• Cell volume: 3051.8 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No