Information card for entry 7039571

Structure parameters

• Formula: C45 H40 Cl Cu N2
• Calculated formula: C45 H40 Cl Cu N2
• SMILES: [Cu](Cl)=C1N(C=CN1c1c(cc(cc1C)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C(c1ccccc1)c1ccccc1
• 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: 18.1556 ± 0.0009 Å
• b: 9.0431 ± 0.0004 Å
• c: 22.1244 ± 0.0014 Å
• α: 90°
• β: 96.965 ± 0.005°
• γ: 90°
• Cell volume: 3605.6 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No