Information card for entry 4111450

Structure parameters

• Formula: C72 H70 B2 Ir N5 O2
• Calculated formula: C72 H70 B2 Ir N5 O2
• SMILES: [Ir]123([n]4c(C[N]3(Cc3[n]1c(ccc3)C)Cc1[n]2c(ccc1)C)cccc4C)N=O.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)(C)C
• 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: 17.6536 ± 0.0018 Å
• b: 12.464 ± 0.001 Å
• c: 27.7263 ± 0.0017 Å
• α: 90°
• β: 90.002 ± 0.007°
• γ: 90°
• Cell volume: 6100.7 ± 0.9 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 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: 0.1084
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections: 0.1756
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections: 0.656
• Goodness-of-fit parameter for all reflections included in the refinement: 0.656
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No