Information card for entry 7247239

Structure parameters

• Formula: C16 H19 Br N2
• Calculated formula: C16 H19 Br N2
• SMILES: [Br-].[n+]1(ccc(cc1)/C=C/c1ccc(N(C)C)cc1)C
• Title of publication: A novel stilbazolium derivative crystals of 4-[2-(4-dimethyl amino-phenyl)-vinyl]-1-methyl-pyridinium+ bromide− (DMSB) single crystal: exploration of the growth, molecular structure, linear optical, and third order nonlinear properties
• Authors of publication: Vinayagamoorthy, Raji; Rani, Muthurakku Usha; Kalainathan, Sivaperuman; Anand, Sekar
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 36
• Pages of publication: 24867 - 24877
• a: 6.3288 ± 0.0005 Å
• b: 7.701 ± 0.0006 Å
• c: 32.103 ± 0.003 Å
• α: 90°
• β: 90.396 ± 0.002°
• γ: 90°
• Cell volume: 1564.6 ± 0.2 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 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: 0.0837
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.2068
• Weighted residual factors for all reflections included in the refinement: 0.2231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No