Information card for entry 7055915

Structure parameters

• Chemical name: 1,3-Bis(2,4,6-trimethylphenyl)-4,5-trans-dimethyl]imidazolidinium chloride
• Formula: C23 H31 Cl N2
• Calculated formula: C23 H31 Cl N2
• SMILES: [Cl-].[N+]1(c2c(C)cc(cc2C)C)=CN([C@@H]([C@H]1C)C)c1c(cc(cc1C)C)C.[Cl-].[N+]1(c2c(C)cc(cc2C)C)=CN([C@H]([C@@H]1C)C)c1c(cc(cc1C)C)C
• Title of publication: Mechanochemistry for facilitated access to N,N-diaryl NHC metal complexes
• Authors of publication: Beillard, Audrey; Bantreil, Xavier; Métro, Thomas-Xavier; Martinez, Jean; Lamaty, Frédéric
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 3
• Pages of publication: 1057
• a: 8.979 ± 0.0003 Å
• b: 15.1223 ± 0.0005 Å
• c: 15.7117 ± 0.0008 Å
• α: 90°
• β: 100.137 ± 0.004°
• γ: 90°
• Cell volume: 2100.08 ± 0.15 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 K
• Number of distinct elements: 4
• 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: 0.0751
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0241
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No