Information card for entry 4118925

Structure parameters

• Formula: C44 H32 Cl2 Ir2 N4
• Calculated formula: C44 H32 Cl2 Ir2 N4
• SMILES: [Ir]123([Cl][Ir]45([Cl]1)([n]1c(cccc1)c1c4cccc1)[n]1c(cccc1)c1c5cccc1)([n]1c(cccc1)c1c2cccc1)[n]1c(cccc1)c1c3cccc1
• Title of publication: Luminescent, Enantiopure, Phenylatopyridine Iridium-Based Coordination Capsules
• Authors of publication: Oleg Chepelin; Jakub Ujma; Xiaohua Wu; Alexandra M. Z. Slawin; Mateusz B. Pitak; Simon J. Coles; Julien Michel; Anita C. Jones; Perdita E. Barran; Paul J. Lusby
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 19334 - 19337
• a: 9.9782 ± 0.0017 Å
• b: 12.56 ± 0.002 Å
• c: 29.008 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3635.5 ± 1.1 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 significantly intense reflections: 0.0314
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No