Information card for entry 2015174

Structure parameters

• Chemical name: 9-(2,6-difluorophenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate
• Formula: C22 H14 F5 N O5 S
• Calculated formula: C22 H14 F5 N O5 S
• Title of publication: 9-(2,6-Difluorophenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate and its precursor 2,6-difluorophenyl acridine-9-carboxylate: C—H···O, C—F···π, S—O···π and π‒π stacking interactions
• Authors of publication: Artur Sikorski; Karol Krzymiński; Agnieszka Niziołek; Jerzy Błażejowski
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o690 - o694
• a: 11.382 ± 0.002 Å
• b: 14.048 ± 0.003 Å
• c: 13.162 ± 0.003 Å
• α: 90°
• β: 91.16 ± 0.03°
• γ: 90°
• Cell volume: 2104.1 ± 0.8 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 6
• 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: 0.1377
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No