Information card for entry 2230759

Structure parameters

• Chemical name: 3-(5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cyclohepten-5-ylidene)- <i>N</i>,<i>N</i>-dimethylpropanaminium chloride
• Formula: C20 H22 Cl N
• Calculated formula: C20 H22 Cl N
• SMILES: [Cl-].[NH+](CCC=C1c2ccccc2C=Cc2ccccc12)(C)C
• Title of publication: Cyclobenzaprinium chloride
• Authors of publication: Siddegowda, M. S.; Jasinski, Jerry P.; Golen, James A.; Yathirajan, H. S.; Swamy, M. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1846
• a: 32.0959 ± 0.0007 Å
• b: 32.0959 ± 0.0007 Å
• c: 13.7578 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14172.6 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.1981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes