Information card for entry 4078555

Structure parameters

• Formula: C52 H53 Cl Ir N2 O2 P
• Calculated formula: C52 H53 Cl Ir N2 O2 P
• Title of publication: 4-Phosphino-Substituted N-Heterocyclic Carbenes (NHCs) from the Abnormal Reaction of NHCs with Phosphaalkenes
• Authors of publication: Bates, Joshua I.; Gates, Derek P.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 4529
• a: 29.1592 ± 0.0009 Å
• b: 18.3368 ± 0.0006 Å
• c: 17.0683 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9126.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No