Information card for entry 7115613

Structure parameters

• Formula: C20 H28 Cl Ir N O P
• Calculated formula: C20 H28 Cl Ir N O P
• SMILES: [IrH]12(Cl)[n]3c(c4c2c(O[P]1(C(C)(C)C)C(C)(C)C)ccc4)cccc3C
• Title of publication: Iridium complexes of new NCP pincer ligands: catalytic alkane dehydrogenation and alkene isomerization
• Authors of publication: Xiangqing Jia; Lei Zhang; Chuan Qin; Xuebing Leng; Zheng Huang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 11056
• a: 10.1303 ± 0.001 Å
• b: 13.77 ± 0.0014 Å
• c: 15.004 ± 0.0015 Å
• α: 90°
• β: 105.782 ± 0.002°
• γ: 90°
• Cell volume: 2014.1 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• 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: 0.0312
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No