Information card for entry 7210644

Structure parameters

• Formula: C13 H11 Cl N2 O2
• Calculated formula: C13 H11 Cl N2 O2
• SMILES: [Cl-].O=N(=O)c1cccc(/C=C/c2cc[nH+]cc2)c1
• 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: 4.79 ± 0.0001 Å
• b: 8.28058 ± 0.00017 Å
• c: 16.2189 ± 0.0004 Å
• α: 105.827 ± 0.0014°
• β: 91.591 ± 0.0013°
• γ: 98.634 ± 0.0014°
• Cell volume: 610.31 ± 0.02 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.1981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No