Information card for entry 2228126

Structure parameters

• Chemical name: 9-(4-Chlorophenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate
• Formula: C22 H15 Cl F3 N O5 S
• Calculated formula: C22 H15 Cl F3 N O5 S
• SMILES: c1cccc2[n+](c3ccccc3c(c12)C(=O)Oc1ccc(cc1)Cl)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: 9-(4-Chlorophenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate
• Authors of publication: Trzybiński, Damian; Krzymiński, Karol; Błażejowski, Jerzy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2771 - o2772
• a: 13.3025 ± 0.0011 Å
• b: 8.675 ± 0.0009 Å
• c: 19.6191 ± 0.0018 Å
• α: 90°
• β: 106.577 ± 0.01°
• γ: 90°
• Cell volume: 2169.9 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes