Information card for entry 7109298

Structure parameters

• Formula: C64 H90 B40 Cl6 Ir2 N4 O5
• Calculated formula: C64 H90 B40 Cl6 Ir2 N4 O5
• Title of publication: Carborane tuning of photophysical properties of phosphorescent iridium(III) complexes
• Authors of publication: Chao Shi; Huibin Sun; Qibai Jiang; Qiang Zhao; Jingxia Wang; Wei Huang; Hong Yan
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4746
• a: 17.2631 ± 0.0015 Å
• b: 15.3262 ± 0.0013 Å
• c: 19.1351 ± 0.0016 Å
• α: 90°
• β: 113.219 ± 0.003°
• γ: 90°
• Cell volume: 4652.7 ± 0.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• 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: 0.0717
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No