Information card for entry 7210643

Structure parameters

• Formula: C13 H11 Br Cl N
• Calculated formula: C13 H11 Br Cl N
• SMILES: Brc1cccc(/C=C/c2cc[nH+]cc2)c1.[Cl-]
• Title of publication: A dual-synthon in pyridinium chloride: formation of ladder-like and columnar motifs through hydrogen bonds and cation–π interactions
• Authors of publication: Yamada, Shinji; Sako, Nodoka; Okuda, Mai; Hozumi, Atsuko
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 199
• a: 4.70335 ± 0.00013 Å
• b: 32.1116 ± 0.0009 Å
• c: 8.1926 ± 0.0003 Å
• α: 90°
• β: 98.0162 ± 0.0019°
• γ: 90°
• Cell volume: 1225.26 ± 0.07 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No