Information card for entry 7246433

Structure parameters

• Chemical name: 4-[4-(4-Methoxyphenyl)-1,3-butadienyl]-1-methylpyridinium Iodide
• Formula: C17 H18 I N O
• Calculated formula: C17 H18 I N O
• SMILES: c1(ccc(cc1)/C=C/C=C/c1cc[n+](cc1)C)OC.[I-]
• 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: 6.3116 ± 0.0012 Å
• b: 7.6593 ± 0.0013 Å
• c: 33.65 ± 0.006 Å
• α: 90°
• β: 91.663 ± 0.006°
• γ: 90°
• Cell volume: 1626 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No