Information card for entry 7056666

Structure parameters

• Formula: C54 H61 B Ir N2 O3 P
• Calculated formula: C54 H61 B Ir N2 O3 P
• SMILES: [Ir]12345([N](/N=C/c6ccccc6)=Cc6c1cccc6)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)[P](OCC)(OCC)OCC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Preparation of metalated azine complexes of iridium(iii)
• Authors of publication: Albertin, Gabriele; Antoniutti, Stefano; Bortoluzzi, Marco; Castro, Jesús; Sibilla, Francesca; Trave, Enrico
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 21
• Pages of publication: 12976 - 12988
• a: 13.9894 ± 0.0006 Å
• b: 17.6752 ± 0.0007 Å
• c: 19.1128 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4725.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.0398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No