Information card for entry 7210641

Structure parameters

• Formula: C28 H45 Cl3 N2 O4
• Calculated formula: C28 H28 Cl3 N2 O4
• SMILES: [Cl-].[Cl-].[Cl-].[OH3+].O.O.O.[nH+]1ccc(cc1)/C=C/c1cccc(c1)C.[nH+]1ccc(cc1)/C=C/c1cccc(c1)C
• 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: 18.1754 ± 0.0004 Å
• b: 6.91256 ± 0.00013 Å
• c: 25.7534 ± 0.0005 Å
• α: 90°
• β: 110.555 ± 0.0009°
• γ: 90°
• Cell volume: 3029.63 ± 0.11 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: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.2346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No