Information card for entry 4081202

Structure parameters

• Formula: C64 H63 B Cl2 Ir O P
• Calculated formula: C64 H63 B Cl2 Ir O P
• SMILES: [Ir]12345678([c]9([cH]1[c]2([c]13[c]49cccc1)c1ccccc1)OC)([c]1([c]8([c]7([c]6([c]51C)C)C)C)C)[P](c1ccccc1)(c1ccccc1)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Formation of Indanone from an Iridanaphthalene Complex
• Authors of publication: Talavera, M.; Bolaño, S.; Bravo, J.; Castro, J.; Garc\?ía-Fontán, S.; Hermida-Ramón, J. M.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4058
• a: 11.775 ± 0.01 Å
• b: 12.771 ± 0.011 Å
• c: 18.188 ± 0.016 Å
• α: 85.383 ± 0.014°
• β: 83.328 ± 0.015°
• γ: 80.927 ± 0.014°
• Cell volume: 2677 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2159
• Residual factor for significantly intense reflections: 0.1347
• Weighted residual factors for significantly intense reflections: 0.2902
• Weighted residual factors for all reflections included in the refinement: 0.3219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No