Information card for entry 4346815

Structure parameters

• Formula: C26 H22 Cl2 Ir N6
• Calculated formula: C26 H22 Cl2 Ir N6
• SMILES: c1(ccccc1)[N]1=NC(c2ccccc2)=[NH][Ir]21(Cl)([N](c1ccccc1)=NC(c1ccccc1)=[NH]2)Cl
• 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: 6.0663 ± 0.0002 Å
• b: 10.5287 ± 0.0003 Å
• c: 11.1541 ± 0.0004 Å
• α: 68.627 ± 0.002°
• β: 79.836 ± 0.002°
• γ: 73.321 ± 0.002°
• Cell volume: 633.44 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No