Information card for entry 7053555

Structure parameters

• Formula: C56 H58 Ir2 N10
• Calculated formula: C56 H58 Ir2 N10
• SMILES: [CH]12=[CH]3CC[CH]4=[CH](CC1)[Ir]1234[n]2c(cccc2)[C@@H]([C@@H]2c3cccc[n]3[Ir]345([CH]6=[CH]3CC[CH]4=[CH]5CC6)N2c2nc(c3c(cc(C)nn23)C)c2ccccc2)N1c1nc(c2c(cc(C)nn12)C)c1ccccc1.[CH]12=[CH]3CC[CH]4=[CH](CC1)[Ir]1234[n]2c(cccc2)[C@H]([C@H]2c3cccc[n]3[Ir]345([CH]6=[CH]3CC[CH]4=[CH]5CC6)N2c2nc(c3c(cc(C)nn23)C)c2ccccc2)N1c1nc(c2c(cc(C)nn12)C)c1ccccc1
• Title of publication: An intermolecular C‒C coupling reaction of iridium complexes
• Authors of publication: Kutlescha, Kathrin; Irrgang, Torsten; Kempe, Rhett
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 9
• Pages of publication: 1954
• a: 15.584 ± 0.0007 Å
• b: 22.6799 ± 0.0008 Å
• c: 26.552 ± 0.0012 Å
• α: 90°
• β: 98.245 ± 0.003°
• γ: 90°
• Cell volume: 9287.6 ± 0.7 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• 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: 0.1036
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No