Information card for entry 4001591

Structure parameters

• Formula: C18 H19 F6 N2 P S
• Calculated formula: C18 H19 F6 N2 P S
• SMILES: F[P](F)(F)(F)(F)[F-].CN(c1ccc(cc1)/C=C/c1sc2c([n+]1C)cccc2)C
• 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: 11.2403 ± 0.0003 Å
• b: 11.9611 ± 0.0004 Å
• c: 15.8334 ± 0.0007 Å
• α: 93.619 ± 0.001°
• β: 93.373 ± 0.002°
• γ: 117.863 ± 0.002°
• Cell volume: 1868.76 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No