Information card for entry 7109571

Structure parameters

• Formula: C26 H29 Cl Ir N O3
• Calculated formula: C26 H29 Cl Ir N O3
• SMILES: [Ir]12345(Cl)(c6c(C(=[N]2c2ccc(OC)cc2)C)ccc2OCOc62)[c]2([c]1([c]5([c]3([c]42C)C)C)C)C
• Title of publication: Robust cyclometallated Ir(III) catalysts for the homogeneous hydrogenation of N-heterocycles under mild conditions
• Authors of publication: Jianjun Wu; Jonathan H. Barnard; Yi Zhang; Dinesh Talwar; Craig M. Robertson; Jianliang Xiao
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7052
• a: 7.4023 ± 0.0009 Å
• b: 15.5707 ± 0.0019 Å
• c: 20.203 ± 0.003 Å
• α: 90°
• β: 100.426 ± 0.002°
• γ: 90°
• Cell volume: 2290.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 569.3 K
• Number of distinct elements: 6
• 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: 0.057
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.494
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No