Information card for entry 4001594

Structure parameters

• Formula: C27 H28 N2 O3 S2
• Calculated formula: C27 H28 N2 O3 S2
• SMILES: c12ccccc1[n+](c(/C=C/C=C/c1ccc(cc1)N(C)C)s2)C.c1(ccc(cc1)C)S(=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: 7.63 ± 0.012 Å
• b: 10.007 ± 0.015 Å
• c: 16.8 ± 0.02 Å
• α: 104.12 ± 0.13°
• β: 91.96 ± 0.11°
• γ: 108.19 ± 0.09°
• Cell volume: 1173 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2783
• Residual factor for significantly intense reflections: 0.1514
• Weighted residual factors for significantly intense reflections: 0.2528
• Weighted residual factors for all reflections included in the refinement: 0.3016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No