Information card for entry 2021824

Structure parameters

• Chemical name: 1-(2-Cyanobenzyl)-4,4'-bipyridin-1-ium chloride
• Formula: C18 H14 Cl N3
• Calculated formula: C18 H14 Cl N3
• SMILES: [Cl-].[n+]1(Cc2c(C#N)cccc2)ccc(c2ccncc2)cc1
• Title of publication: The photochromic behaviour of two viologen salts modulated by the distances between the halide anions and the cationic N atoms of viologen
• Authors of publication: Zhang, Yan; Li, Mei; Li, Shi-Li; Zhang, Xian-Ming
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 12
• a: 8.1413 ± 0.0007 Å
• b: 19.3495 ± 0.0017 Å
• c: 9.9395 ± 0.0007 Å
• α: 90°
• β: 97.44 ± 0.008°
• γ: 90°
• Cell volume: 1552.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes