Information card for entry 1518779

Structure parameters

• Formula: C38 H34 Cl2 Ir N P2
• Calculated formula: C38 H34 Cl2 Ir N P2
• SMILES: [IrH]12(Cl)(Cl)[P](c3ccccc3)(c3ccccc3)c3ccccc3C[NH]2Cc2c([P]1(c1ccccc1)c1ccccc1)cccc2
• Title of publication: Highly efficient hydrogenation of carbon dioxide to formate catalyzed by iridium(iii) complexes of imine‒diphosphine ligands
• Authors of publication: Liu, Chong; Xie, Jian-Hua; Tian, Gui-Long; Li, Wei; Zhou, Qi-Lin
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 2928
• a: 30.868 ± 0.006 Å
• b: 17.517 ± 0.004 Å
• c: 24.155 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13061 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 72
• Hermann-Mauguin space group symbol: I b a m
• Hall space group symbol: -I 2 2c
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.2005
• Weighted residual factors for all reflections included in the refinement: 0.2174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No