Information card for entry 2234467

Structure parameters

• Chemical name: 4-[(2'-Cyanobiphenyl-4-yl)methyl]morpholin-4-ium perchlorate
• Formula: C18 H19 Cl N2 O5
• Calculated formula: C18 H19 Cl N2 O5
• SMILES: Cl(=O)(=O)(=O)[O-].[NH+]1(CCOCC1)Cc1ccc(c2c(C#N)cccc2)cc1
• Title of publication: 4-[(2'-Cyanobiphenyl-4-yl)methyl]morpholin-4-ium perchlorate
• Authors of publication: Ou-Yang, Hua-Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1236
• a: 22.997 ± 0.005 Å
• b: 10.679 ± 0.002 Å
• c: 14.899 ± 0.003 Å
• α: 90°
• β: 92.96 ± 0.03°
• γ: 90°
• Cell volume: 3654.1 ± 1.3 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: 0.1209
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1731
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes