Information card for entry 4114077

Structure parameters

• Common name: compound (5)
• Formula: C30 H36 B Ir N6 O7
• Calculated formula: C30 H36 B Ir N6 O7
• SMILES: [Ir]1234([n]5n([BH](n6[n]1c(cc6C)C)n1[n]2c(cc1C)C)c(cc5C)C)c1c(cccc1)C(C(=C3C(=O)OC)C(=O)OC)(C(=O)OC)[OH]4
• Title of publication: Formation of Unusual Iridabenzene and Metallanaphthalene Containing Electron-Withdrawing Substituents
• Authors of publication: Margarita Paneque; Cristina M. Posadas; Manuel L. Poveda; Nuria Rendón; Verónica Salazar; Enrique Oñate; Kurt Mereiter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 9898 - 9899
• a: 10.439 ± 0.003 Å
• b: 35.341 ± 0.01 Å
• c: 17.675 ± 0.005 Å
• α: 90°
• β: 98.729 ± 0.005°
• γ: 90°
• Cell volume: 6445 ± 3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No