Information card for entry 4032610

Structure parameters

• Formula: C23 H32 Cl N2 O1.5
• Calculated formula: C23 H29 Cl N2 O1.5
• SMILES: n1(c[n+](c(c1C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[Cl-].O.O
• Title of publication: Targeted and Systematic Approach to the Study of pKa Values of Imidazolium Salts in Dimethyl Sulfoxide.
• Authors of publication: Dunn, Michelle H.; Konstandaras, Nicholas; Cole, Marcus L.; Harper, Jason B.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 14
• Pages of publication: 7324 - 7331
• a: 25.7192 ± 0.0016 Å
• b: 9.835 ± 0.0007 Å
• c: 21.2755 ± 0.0015 Å
• α: 90°
• β: 120.041 ± 0.002°
• γ: 90°
• Cell volume: 4658.7 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1721
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No