Information card for entry 1502738

Structure parameters

• Chemical name: 2-{(E)-2-[4-(dimethylamino)phenyl]vinyl}-3-methyl-6-nitrobenzothiazol-3-ium hexafluorophosphate
• Formula: C21 H24 F6 N3 O3 P S
• Calculated formula: C21 H24 F6 N3 O3 P S
• SMILES: s1c2c([n+](c1/C=C/c1ccc(N(C)C)cc1)C)ccc(N(=O)=O)c2.[P](F)(F)(F)(F)(F)[F-].O=C(C)C
• Title of publication: Molecular Engineering of Benzothiazolium Salts with Large Quadratic Hyperpolarizabilities: Can Auxiliary Electron-Withdrawing Groups Enhance Nonlinear Optical Responses?
• Authors of publication: Hrobárik, Peter; Sigmundová, Ivica; Zahradník, Pavol; Kasák, Peter; Arion, Vladimir; Franz, Edith; Clays, Koen
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 50
• Pages of publication: 22289
• a: 9.4565 ± 0.0002 Å
• b: 11.8283 ± 0.0003 Å
• c: 11.8421 ± 0.0003 Å
• α: 73.341 ± 0.002°
• β: 67.179 ± 0.001°
• γ: 76.833 ± 0.001°
• Cell volume: 1159.42 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No