Information card for entry 4075953

Structure parameters

• Formula: C27 H39 Br2 N P2
• Calculated formula: C27 H39 Br2 N P2
• SMILES: c12c(cc(cc1CCc1cc(cc(c1N2C)P(C(C)C)C(C)C)Br)Br)P(C(C)C)C(C)C
• Title of publication: Competitive Activation of N−C and C−H Bonds of the PNP Framework by Monovalent Rhodium and Iridium
• Authors of publication: Weng, Wei; Guo, Chengyun; Moura, Claudia; Yang, Lin; Foxman, Bruce M.; Ozerov, Oleg V.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 14
• Pages of publication: 3487
• a: 16.651 ± 0.003 Å
• b: 8.2918 ± 0.0012 Å
• c: 20.935 ± 0.003 Å
• α: 90°
• β: 90.269 ± 0.012°
• γ: 90°
• Cell volume: 2890.4 ± 0.8 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 5
• 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: 0.09
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections: 0.1386
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No