Information card for entry 7040159

Structure parameters

• Chemical name: MP873
• Formula: C44 H45 Cl2 Ir N2
• Calculated formula: C44 H45 Cl2 Ir N2
• 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: 11.4266 ± 0.0003 Å
• b: 21.99 ± 0.0007 Å
• c: 16.1613 ± 0.0005 Å
• α: 90°
• β: 96.611 ± 0.003°
• γ: 90°
• Cell volume: 4033.9 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0489
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No