Information card for entry 4111443

Structure parameters

• Formula: C81 H91 B2 Ir N6 O3
• Calculated formula: C81 H91 B2 Ir N6 O3
• SMILES: [Ir]123([n]4c(C[N]3(Cc3[n]1c(ccc3)C)Cc1[n]2c(ccc1)C)cccc4C)(NC(=O)C)O[NH+]1C(C)(C)CCCC1(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.CO
• Title of publication: IrII(ethene): Metal or Carbon Radical?
• Authors of publication: Dennis G. H. Hetterscheid; Jasper Kaiser; Eduard Reijerse; Theo P. J. Peters; Simone Thewissen; Arno N. J. Blok; Jan M. M. Smits; René de Gelder; Bas de Bruin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 1895 - 1905
• a: 14.4595 ± 0.0018 Å
• b: 15.121 ± 0.0015 Å
• c: 19.5755 ± 0.0008 Å
• α: 86.599 ± 0.009°
• β: 68.876 ± 0.005°
• γ: 61.576 ± 0.009°
• Cell volume: 3478.1 ± 0.7 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for all reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections: 1.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No