Information card for entry 1544287

Structure parameters

• Formula: C50 H86 P3 Rh
• Calculated formula: C50 H86 P3 Rh
• SMILES: [Rh]1([P](CC[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)c1ccccc1
• Title of publication: Mechanistic study of the rhodium-catalyzed carboxylation of simple aromatic compounds with carbon dioxide
• Authors of publication: Suga, Takuya; Saitou, Takanobu; Takaya, Jun; Iwasawa, Nobuharu
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1454
• a: 10.4706 ± 0.0012 Å
• b: 22.65 ± 0.003 Å
• c: 19.939 ± 0.002 Å
• α: 90°
• β: 98.7248 ± 0.0016°
• γ: 90°
• Cell volume: 4674 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0693
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No