Information card for entry 2221549

Structure parameters

• Chemical name: 9-Chloro-2,4-dimethoxyacridinium trifluoromethanesulfonate
• Formula: C16 H13 Cl F3 N O5 S
• Calculated formula: C16 H13 Cl F3 N O5 S
• SMILES: c1c(cc(c2[nH+]c3ccccc3c(c12)Cl)OC)OC.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: 9-Chloro-2,4-dimethoxyacridinium trifluoromethanesulfonate
• Authors of publication: Zadykowicz, Beata; Krzymiński, Karol; Trzybiński, Damian; Sikorski, Artur; Błażejowski, Jerzy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o768 - o769
• a: 11.0502 ± 0.0009 Å
• b: 23.11 ± 0.002 Å
• c: 7.1435 ± 0.0008 Å
• α: 90°
• β: 108.214 ± 0.011°
• γ: 90°
• Cell volume: 1732.8 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes