Information card for entry 4117691

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: 11.8764 ± 0.0001 Å
• b: 14.0585 ± 0.0002 Å
• c: 12.2947 ± 0.0001 Å
• α: 90°
• β: 104.283 ± 0.0007°
• γ: 90°
• Cell volume: 1989.32 ± 0.04 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0444
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No