Information card for entry 2015175

Structure parameters

• Chemical name: 2,6-difluorophenyl acridine-9-carboxylate
• Formula: C20 H11 F2 N O2
• Calculated formula: C20 H11 F2 N O2
• SMILES: c1cccc2nc3ccccc3c(c12)C(=O)Oc1c(cccc1F)F
• 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: 8.306 ± 0.002 Å
• b: 9.057 ± 0.002 Å
• c: 11.423 ± 0.002 Å
• α: 69.94 ± 0.03°
• β: 77.8 ± 0.03°
• γ: 72.16 ± 0.03°
• Cell volume: 762.9 ± 0.3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1191
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No