Information card for entry 2227841

Structure parameters

• Chemical name: 9-(4-Fluorophenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate
• Formula: C22 H15 F4 N O5 S
• Calculated formula: C22 H15 F4 N O5 S
• SMILES: c1cccc2[n+](c3ccccc3c(c12)C(=O)Oc1ccc(cc1)F)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: 9-(4-Fluorophenoxycarbonyl)-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: o2769 - o2770
• a: 20.854 ± 0.003 Å
• b: 7.8092 ± 0.0012 Å
• c: 25.69 ± 0.004 Å
• α: 90°
• β: 100.893 ± 0.015°
• γ: 90°
• Cell volume: 4108.3 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes