Information card for entry 4001593

Structure parameters

• Formula: C25 H29 N2 O4.5 S2
• Calculated formula: C25 H29 N2 O4.5 S2
• SMILES: CN(c1ccc(/C=C/c2sc3c([n+]2C)cccc3)cc1)C.Cc1ccc(cc1)S(=O)(=O)[O-].O.O
• Title of publication: Syntheses and Quadratic Nonlinear Optical Properties of Salts Containing Benzothiazolium Electron-Acceptor Groups
• Authors of publication: Coe, Benjamin J.; Harris, James A.; Hall, Jonathan J.; Brunschwig, Bruce S.; Hung, Sheng-Ting; Libaers, Wim; Clays, Koen; Coles, Simon J.; Horton, Peter N.; Light, Mark E.; Hursthouse, Michael B.; Garín, Javier; Orduna, Jesús
• Journal of publication: Chemistry of Materials
• Year of publication: 2006
• Journal volume: 18
• Journal issue: 25
• Pages of publication: 5907
• a: 13.2042 ± 0.0006 Å
• b: 11.2894 ± 0.0005 Å
• c: 15.976 ± 0.0008 Å
• α: 90°
• β: 94.29 ± 0.002°
• γ: 90°
• Cell volume: 2374.83 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0876
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1208
• 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