Information card for entry 4067066

Structure parameters

• Formula: C22 H31 Cl Ir N
• Calculated formula: C22 H31 Cl Ir N
• SMILES: [Ir]12345(Cl)(c6c(NC=1CC(C)(C)C)cccc6)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• Title of publication: Orthometalated Amino-Carbene Derivatives of Iridium via Anilines and Terminal Alkynes
• Authors of publication: Kumaran, Elumalai; Sridevi, Venugopal Shanmugham; Leong, Weng Kee
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6417
• a: 11.2917 ± 0.0008 Å
• b: 9.0419 ± 0.0006 Å
• c: 21.549 ± 0.0016 Å
• α: 90°
• β: 104.668 ± 0.001°
• γ: 90°
• Cell volume: 2128.4 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.231
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No