Information card for entry 7218401

Structure parameters

• Formula: C25 H27 N O7 S
• Calculated formula: C25 H27 N O7 S
• SMILES: c1cccc(/C=C/c2cc(c(cc2)OC)O)[n+]1C.c1(cc2ccccc2cc1)S(=O)(=O)[O-].O.O
• Title of publication: Investigation on synthesis, crystal structure and third-order NLO properties of a new stilbazolium derivative crystal: A promising material for nonlinear optical devices
• Authors of publication: Senthil, K.; Kalainathan, S.; Kumar, A. Ruban; Aravindan, P.G
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 16.9655 ± 0.0008 Å
• b: 8.32 ± 0.0004 Å
• c: 17.1232 ± 0.0008 Å
• α: 90°
• β: 106.275 ± 0.002°
• γ: 90°
• Cell volume: 2320.14 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0389
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No