Information card for entry 4346814

Structure parameters

• Formula: C32 H36 Cl2 Ir N7 O2
• Calculated formula: C32 H36 Cl2 Ir N7 O2
• Title of publication: Iridium(III) Mediated Reductive Transformation of Closed-Shell Azo-Oxime to Open-Shell Azo-Imine Radical Anion: Molecular and Electronic Structure, Electron Transfer, and Optoelectronic Properties.
• Authors of publication: Pramanik, Shuvam; Roy, Sima; Ghorui, Tapas; Ganguly, Sanjib; Pramanik, Kausikisankar
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 1461 - 1468
• a: 17.6806 ± 0.0008 Å
• b: 10.342 ± 0.0005 Å
• c: 21.4946 ± 0.001 Å
• α: 90°
• β: 108.965 ± 0.002°
• γ: 90°
• Cell volume: 3717 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0704
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No