Information card for entry 4065954

Structure parameters

• Formula: C31 H40 Cl Ir N2
• Calculated formula: C31 H40 Cl Ir N2
• SMILES: C1(N([C@@]2(CC[C@@H](C2(C)C)N1Cc1ccccc1)C)Cc1ccccc1)=[Ir]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)Cl
• Title of publication: Metal Complexes of Chiral NHCs Containing a Fused Six- and Seven-Membered Central Ring
• Authors of publication: Newman, Paul D.; Cavell, Kingsley J.; Kariuki, Benson M.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 12
• Pages of publication: 2724
• a: 17.6218 ± 0.0003 Å
• b: 14.3216 ± 0.0003 Å
• c: 21.4272 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5407.63 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No