Information card for entry 7202901

Structure parameters

• Common name: Mn (1-(5-ethoxy-2-(4-nitrophenyl)thiazoyl)-2-(4-methyl-2-(2- pyridyl)thiazoyl) perfluorocyclopentene) (hfac)2
• Chemical name: Mn [1-[5-ethoxy-2-(4-nitrophenyl)thiazoyl]-2-[4-methyl-2-(2-pyridyl)thiazoyl] perfluorocyclopentene] (hfac)2
• Formula: C35 H18 F18 Mn N4 O7 S2
• Calculated formula: C35 H18 F18 Mn N4 O7 S2
• SMILES: [Mn]123([O]=C(C(F)(F)F)C=C(O1)C(F)(F)F)([O]=C(C=C(O2)C(F)(F)F)C(F)(F)F)[n]1ccccc1c1sc(C2=C(c4nc(sc4OCC)c4ccc(N(=O)=O)cc4)C(F)(F)C(F)(F)C2(F)F)c([n]31)C
• 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: 8.956 ± 0.0006 Å
• b: 12.0233 ± 0.0009 Å
• c: 19.2448 ± 0.0014 Å
• α: 83.695 ± 0.002°
• β: 87.711 ± 0.002°
• γ: 73.878 ± 0.002°
• Cell volume: 1978.7 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0845
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No