Information card for entry 2013032

Structure parameters

• Chemical name: 10-methylacridinium methyl sulfate
• Formula: C15 H15 N O4 S
• Calculated formula: C15 H15 N O4 S
• SMILES: S(=O)(=O)(OC)[O-].c1cccc2[n+](c3ccccc3cc12)C
• Title of publication: 10-Methyl- and 9,10-dimethylacridinium methyl sulfate
• Authors of publication: Meszko, Joanna; Sikorski, Artur; Huta, Olexyj M.; Konitz, Antoni; Błażejowski, Jerzy
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o669 - o671
• a: 16.199 ± 0.005 Å
• b: 12.661 ± 0.004 Å
• c: 14.785 ± 0.004 Å
• α: 90°
• β: 115.23 ± 0.03°
• γ: 90°
• Cell volume: 2743.1 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.059
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes