Information card for entry 4117693

Structure parameters

• Formula: C23 H22 Cl N O4
• Calculated formula: C23 H22 Cl N O4
• SMILES: Cl(=O)(=O)(=O)[O-].[n+]1(c2c(cccc2)c(c2c1cccc2)c1c(cc(cc1C)C)C)C
• Title of publication: Determination of the Structural Features of a Long-Lived Electron-Transfer State of 9-Mesityl-10-methylacridinium Ion
• Authors of publication: Manabu Hoshino; Hidehiro Uekusa; Ayana Tomita; Shin-ya Koshihara; Tokushi Sato; Shunsuke Nozawa; Shin-ichi Adachi; Kei Ohkubo; Hiroaki Kotani; Shunichi Fukuzumi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 4569 - 4572
• a: 11.878 ± 0.0001 Å
• b: 14.057 ± 0.0001 Å
• c: 12.295 ± 0.0001 Å
• α: 90°
• β: 104.267 ± 0.0003°
• γ: 90°
• Cell volume: 1989.57 ± 0.03 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No