Information card for entry 7115612

Structure parameters

• Formula: C19 H30 Cl Ir N O3 P
• Calculated formula: C19 H30 Cl Ir N O3 P
• SMILES: [IrH]12(Cl)([n]3ccccc3c3cccc(O[P]1(C(C)(C)C)C(C)(C)C)c23)[OH2].O
• 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: 8.081 ± 0.0008 Å
• b: 8.7266 ± 0.0008 Å
• c: 15.7699 ± 0.0015 Å
• α: 79.849 ± 0.002°
• β: 79.048 ± 0.002°
• γ: 79.265 ± 0.002°
• Cell volume: 1061.23 ± 0.18 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No