Information card for entry 7053556

Structure parameters

• Formula: C52 H66 Ir2 N10
• Calculated formula: C52 H66 Ir2 N10
• SMILES: [Ir]1234([CH]5=[CH]1CC[CH]2=[CH]3CC5)N([C@H](c1cccc[n]41)[C@@H]1N([Ir]234([n]5c1cccc5)[CH]1=[CH]2CC[CH]3=[CH]4CC1)c1nc(c2n1nc(cc2C)C)C(C)(C)C)c1nc(c2n1nc(cc2C)C)C(C)(C)C.[Ir]1234([CH]5=[CH]1CC[CH]2=[CH]3CC5)N([C@@H](c1cccc[n]41)[C@H]1N([Ir]234([n]5c1cccc5)[CH]1=[CH]2CC[CH]3=[CH]4CC1)c1nc(c2n1nc(cc2C)C)C(C)(C)C)c1nc(c2n1nc(cc2C)C)C(C)(C)C
• 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: 14.211 ± 0.0006 Å
• b: 23.572 ± 0.001 Å
• c: 14.606 ± 0.0006 Å
• α: 90°
• β: 103.436 ± 0.003°
• γ: 90°
• Cell volume: 4758.8 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 0.808
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No