Information card for entry 4077836

Structure parameters

• Formula: C32.5 H41 Br2 Cl N4
• Calculated formula: C32.5 H41 Br2 Cl N4
• Title of publication: N-Heterocyclic Dicarbene Iridium(III) Pincer Complexes Featuring Mixed NHC/Abnormal NHC Ligands and Their Applications in the Transfer Dehydrogenation of Cyclooctane
• Authors of publication: Zuo, Weiwei; Braunstein, Pierre
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 7
• Pages of publication: 2606
• a: 17.3057 ± 0.001 Å
• b: 14.5628 ± 0.0009 Å
• c: 12.9205 ± 0.0005 Å
• α: 90°
• β: 104.184 ± 0.003°
• γ: 90°
• Cell volume: 3156.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0785
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No