Information card for entry 7040161

Structure parameters

• Chemical name: SI538K3
• Formula: C40 H47 Cl6 Ir N2 O3
• Calculated formula: C40 H47 Cl6 Ir N2 O3
• Title of publication: Mono and dimetallic pyrene-imidazolylidene complexes of iridium(iii) for the deuteration of organic substrates and the C-C coupling of alcohols.
• Authors of publication: Ibañez, S; Poyatos, M.; Peris, E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 36
• Pages of publication: 14154 - 14159
• a: 14.3211 ± 0.0006 Å
• b: 24.2943 ± 0.0009 Å
• c: 12.1511 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4227.6 ± 0.3 ų
• Cell temperature: 160.3 ± 0.9 K
• Ambient diffraction temperature: 160.3 ± 0.9 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 0.763
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No