Information card for entry 4079900

Structure parameters

• Common name: compound 6 = 969mp L-578-1
• Chemical name: compound 6
• Formula: C23 H30 B Ir N6 O
• Calculated formula: C23 H30 B Ir N6 O
• SMILES: [IrH]123([n]4n([BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)c1c(c(ccc1)C)OC=3
• Title of publication: Reaction of 2-Methylanisole with TpMe2Ir(C6H5)2(N2): A Comprehensive Set of Activations
• Authors of publication: Santos, Laura L.; Mereiter, Kurt; Paneque, Margarita
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 2
• Pages of publication: 565
• a: 11.4749 ± 0.0007 Å
• b: 13.7394 ± 0.0009 Å
• c: 15.8998 ± 0.001 Å
• α: 90°
• β: 97.678 ± 0.001°
• γ: 90°
• Cell volume: 2484.3 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No