Information card for entry 7246432

Structure parameters

• Chemical name: 4-[4-(4-Methoxyphenyl)-1,3-butadienyl]-1-methylpyridinium 4-chlorobenzene sulfonate
• Formula: C23 H22 Cl N O4 S
• Calculated formula: C23 H22 Cl N O4 S
• Title of publication: 4-[4-(4-Methoxyphenyl)-1,3-butadienyl]-1-methylpyridinium 4-chlorobenzene sulphonate (MBMPCBS) – an efficient nonlinear optical crystal with superior thermal stability
• Authors of publication: Arul, Anand; Ramaclus, Jerald Vijay
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 17
• Pages of publication: 2534 - 2545
• a: 18.8216 ± 0.0002 Å
• b: 9.2134 ± 0.0002 Å
• c: 12.654 ± 0.0004 Å
• α: 90°
• β: 99.552 ± 0.007°
• γ: 90°
• Cell volume: 2163.92 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No