Information card for entry 7057833

Structure parameters

• Chemical name: DACSC
• Formula: C24 H29 Cl N2 O5 S
• Calculated formula: C24 H25 Cl N2 O5 S
• Title of publication: Synthesis, growth and characterization of a new acentric 4-[4-(4-dimethylamino-phenyl)buta-1,3-dienyl]-1-methyl pyridinium p-chlorobenzenesulfonate dihydrate crystal for nonlinear optical applications
• Authors of publication: Sundaram, S. John; Ramaclus, Jerald V.; Antony, Priya; Jaccob, M.; Sagayaraj, P.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 23
• Pages of publication: 18865
• a: 38.585 ± 0.002 Å
• b: 6.8672 ± 0.0004 Å
• c: 18.7605 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4971 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1103
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.2183
• Weighted residual factors for all reflections included in the refinement: 0.2444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No