Information card for entry 7202905

Structure parameters

• Common name: 1,2-bis(5-ethoxy-2-(4-nitro- phenyl)thiazoyl)perfluorocyclopentene
• Chemical name: 1,2-bis[5-ethoxy-2-(4-nitro-phenyl)thiazoyl]perfluorocyclopentene
• Formula: C27 H18 F6 N4 O6 S2
• Calculated formula: C27 H18 F6 N4 O6 S2
• SMILES: FC1(F)C(c2nc(sc2OCC)c2ccc(cc2)N(=O)=O)=C(c2nc(sc2OCC)c2ccc(cc2)N(=O)=O)C(F)(F)C1(F)F
• Title of publication: Dithiazolylethene-based molecular switches for nonlinear optical properties and fluorescence: synthesis, crystal structure and ligating properties
• Authors of publication: Giraud, Marion; Léaustic, Anne; Guillot, Régis; Yu, Pei; Lacroix, Pascal G.; Nakatani, Keitaro; Pansu, Robert; Maurel, François
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2007
• Journal volume: 17
• Journal issue: 41
• Pages of publication: 4414
• a: 16.5004 ± 0.0007 Å
• b: 11.8425 ± 0.0005 Å
• c: 14.132 ± 0.0007 Å
• α: 90°
• β: 98.387 ± 0.002°
• γ: 90°
• Cell volume: 2731.9 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1873
• Weighted residual factors for all reflections included in the refinement: 0.2089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No