Information card for entry 4001592

Structure parameters

• Formula: C42 H39 B N2 S
• Calculated formula: C42 H39 B N2 S
• SMILES: s1c([n+](C)c2ccccc12)/C=C/c1ccc(N(C)C)cc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 11.1697 ± 0.0002 Å
• b: 11.6675 ± 0.0003 Å
• c: 13.0687 ± 0.0003 Å
• α: 91.495 ± 0.001°
• β: 104.711 ± 0.001°
• γ: 99.428 ± 0.001°
• Cell volume: 1620.97 ± 0.06 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: 0.0586
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No