Information card for entry 2230665

Structure parameters

• Common name: Cyclobenzaprinium salicylate
• Chemical name: 3-(5<i>H</i>-Dibenzo[<i>a</i>,<i>d</i>]cyclohepten-5-ylidene)- <i>N</i>,<i>N</i>-dimethyl-1-propanaminium 2-hydroxybenzoate
• Formula: C27 H27 N O3
• Calculated formula: C27 H27 N O3
• SMILES: [NH+](CC/C=C1\c2ccccc2C=Cc2ccccc12)(C)C.[O-]C(=O)c1ccccc1O
• Title of publication: Cyclobenzaprinium salicylate
• Authors of publication: Fun, Hoong-Kun; Yeap, Chin Sing; Siddegowda, M. S.; Yathirajan, H. S.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1584
• a: 7.47 ± 0.0008 Å
• b: 10.8408 ± 0.0012 Å
• c: 14.9724 ± 0.0016 Å
• α: 76.073 ± 0.002°
• β: 77.357 ± 0.001°
• γ: 72.574 ± 0.002°
• Cell volume: 1108.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes