Information card for entry 4117695

Structure parameters

• Formula: C20 H16 Cl N O4
• Calculated formula: C20 H16 Cl N O4
• SMILES: Cl(=O)(=O)(=O)[O-].c1c2c(ccc1)[n+](c1ccccc1c2c1ccccc1)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: 12.394 ± 0.0001 Å
• b: 7.962 ± 0.0001 Å
• c: 17.524 ± 0.0001 Å
• α: 90°
• β: 101.191 ± 0.0005°
• γ: 90°
• Cell volume: 1696.41 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No