Information card for entry 4113603

Structure parameters

• Chemical name: 4-[5-(4-Diethylamino-phenyl)-1-pentafluorophenyl-4,5-dihydro- 1H-pyrazol-3-yl]-benzoic acid ethyl ester
• Formula: C28 H26 F5 N3 O2
• Calculated formula: C28 H26 F5 N3 O2
• SMILES: N1(N=C(CC1c1ccc(cc1)N(CC)CC)c1ccc(cc1)C(=O)OCC)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Tuning the Photoinduced Electron-Transfer Thermodynamics in 1,3,5-Triaryl-2-pyrazoline Fluorophores: X-ray Structures, Photophysical Characterization, Computational Analysis, and in Vivo Evaluation
• Authors of publication: Christoph J. Fahrni; Liuchun Yang; Donald G. VanDerveer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 3799 - 3812
• a: 36.88 ± 0.02 Å
• b: 10.837 ± 0.007 Å
• c: 29.681 ± 0.018 Å
• α: 90°
• β: 120.078 ± 0.011°
• γ: 90°
• Cell volume: 10265 ± 11 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2395
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.2464
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No