Information card for entry 7039574

Structure parameters

• Formula: C53 H52 Cl Ir N2
• Calculated formula: C53 H52 Cl Ir N2
• Title of publication: Synthesis and characterisation of an N-heterocyclic carbene with spatially-defined steric impact.
• Authors of publication: Shaw, Paul; Kennedy, Alan R.; Nelson, David J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 29
• Pages of publication: 11772 - 11780
• a: 9.6593 ± 0.0003 Å
• b: 12.5384 ± 0.0005 Å
• c: 21.2099 ± 0.0008 Å
• α: 78.174 ± 0.003°
• β: 77.515 ± 0.003°
• γ: 67.464 ± 0.003°
• Cell volume: 2295.19 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No