Information card for entry 7050461

Structure parameters

• Formula: C23 H30 B Ir N6 O
• Calculated formula: C23 H30 B Ir N6 O
• SMILES: [IrH]123(c4ccccc4OC=1C)[n]1[n]([BH]([n]4[n]2c(cc4C)C)[n]2[n]3c(cc2C)C)c(cc1C)C
• Title of publication: C‒H bond activation reactions by TpMe2Ir(iii) centres. Generation of Fischer-type carbenes and development of a catalytic system for H/D exchange
• Authors of publication: Santos, Laura L.; Mereiter, Kurt; Paneque, Margarita; Slugovc, Christian; Carmona, Ernesto
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 1
• Pages of publication: 107
• a: 18.963 ± 0.002 Å
• b: 10.2805 ± 0.0012 Å
• c: 24.556 ± 0.003 Å
• α: 90°
• β: 100.16 ± 0.002°
• γ: 90°
• Cell volume: 4712.1 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections included in the refinement: 0.04
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No