Information card for entry 4075955

Structure parameters

• Formula: C27 H42 Cl Ir N P2
• Calculated formula: C27 H42 Cl Ir N P2
• SMILES: [Ir]123([P](c4c(ccc(c4)C)[N]3(c3c([P]1(C(C2)C)C(C)C)cc(cc3)C)C)(C(C)C)C(C)C)Cl
• 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: 10.501 ± 0.004 Å
• b: 20.068 ± 0.01 Å
• c: 13.422 ± 0.01 Å
• α: 90°
• β: 94.18 ± 0.04°
• γ: 90°
• Cell volume: 2821 ± 3 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 6
• 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: 0.1052
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections included in the refinement: 0.0489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1346
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No