Information card for entry 4112225

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: Electron-Transfer State of 9-Mesityl-10-methylacridinium Ion with a Much Longer Lifetime and Higher Energy Than That of the Natural Photosynthetic Reaction Center
• Authors of publication: Shunichi Fukuzumi; Hiroaki Kotani; Kei Ohkubo; Seiji Ogo; Nikolai V. Tkachenko; Helge Lemmetyinen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 1600 - 1601
• a: 12.017 ± 0.005 Å
• b: 14.236 ± 0.006 Å
• c: 12.309 ± 0.005 Å
• α: 90°
• β: 104.661 ± 0.005°
• γ: 90°
• Cell volume: 2037.2 ± 1.5 ų
• Cell temperature: 223.2 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 significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No