Information card for entry 4347724

Structure parameters

• Formula: C58.8 H41.6 Cl1.6 Ir2 N8
• Calculated formula: C58.8 H41.6 Cl1.6 Ir2 N8
• SMILES: c12c3n4c5c([n]3[Ir]36([n]2c2c(cccc2)n1[Ir]124([n]4c(cccc4)c4c2cccc4)[n]2c(cccc2)c2c1cccc2)([n]1c(cccc1)c1c6cccc1)[n]1c(cccc1)c1c3cccc1)cccc5.ClCCl
• Title of publication: Asymmetric Synthesis of Enantiomerically Pure Mono- and Binuclear Bis(cyclometalated) Iridium(III) Complexes.
• Authors of publication: Yao, Su-Yang; Ou, Yan-Ling; Ye, Bao-Hui
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 6018 - 6026
• a: 31.1358 ± 0.0006 Å
• b: 44.3487 ± 0.0008 Å
• c: 20.5543 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 28382 ± 0.9 ų
• Cell temperature: 151 ± 1 K
• Ambient diffraction temperature: 151 ± 1 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No