Information card for entry 7039573

Structure parameters

• Formula: C52 H49 Cl5 N2 Ni
• Calculated formula: C52 H49 Cl5 N2 Ni
• 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: 10.8315 ± 0.0004 Å
• b: 24.7675 ± 0.0006 Å
• c: 17.4157 ± 0.0005 Å
• α: 90°
• β: 102.643 ± 0.003°
• γ: 90°
• Cell volume: 4558.8 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No