Information card for entry 4346813

Structure parameters

• Formula: C26 H21 Cl2 Ir N6 O2
• Calculated formula: C26 H21 Cl2 Ir N6 O2
• SMILES: [Ir]12(Cl)(Cl)([N](=NC(=[N]1O)c1ccccc1)c1ccccc1)[N](=NC(=N2=O)c1ccccc1)c1ccccc1
• 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: 9.378 ± 0.0003 Å
• b: 29.2493 ± 0.0009 Å
• c: 10.2444 ± 0.0003 Å
• α: 90°
• β: 114.155 ± 0.002°
• γ: 90°
• Cell volume: 2564 ± 0.14 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: 0.0366
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.0571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No