Information card for entry 7214634

Structure parameters

• Formula: C19 H18 Br N O2
• Calculated formula: C19 H18 Br N O2
• SMILES: Brc1ccc(cc1)C(=O)[O-].[NH3+][C@H](C)c1cc2c(cc1)cccc2
• Title of publication: Halogen bond effect on bundling of hydrogen bonded 2-fold helical columns
• Authors of publication: Sasaki, Toshiyuki; Hisaki, Ichiro; Tsuzuki, Seiji; Tohnai, Norimitsu; Miyata, Mikiji
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 5749
• a: 38.2177 ± 0.0007 Å
• b: 6.1954 ± 0.00011 Å
• c: 7.19732 ± 0.00013 Å
• α: 90°
• β: 92.0811 ± 0.0007°
• γ: 90°
• Cell volume: 1703.01 ± 0.05 ų
• Cell temperature: 213.1 K
• Ambient diffraction temperature: 213.1 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No