Information card for entry 7202902

Structure parameters

• Common name: 1-(5-ethoxy-2-(4-nitrophenyl)thiazoyl)-2-(4-methyl-2-(2- pyridyl)thiazoyl) perfluorocyclopentene
• Chemical name: 1-[5-ethoxy-2-(4-nitrophenyl)thiazoyl]-2-[4-methyl-2-(2-pyridyl)thiazoyl] perfluorocyclopentene
• Formula: C25 H16 F6 N4 O3 S2
• Calculated formula: C25 H16 F6 N4 O3 S2
• SMILES: Cc1nc(sc1C1=C(c2nc(sc2OCC)c2ccc(N(=O)=O)cc2)C(F)(F)C(F)(F)C1(F)F)c1ncccc1
• 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: 7.9782 ± 0.0007 Å
• b: 12.8551 ± 0.001 Å
• c: 23.714 ± 0.002 Å
• α: 90°
• β: 92.789 ± 0.004°
• γ: 90°
• Cell volume: 2429.2 ± 0.4 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: 0.0558
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No