Information card for entry 4113607

Structure parameters

• Chemical name: 4-[1-(4-Cyano-phenyl)-5-(4-diethylamino-phenyl)-4,5-dihydro- 1H-pyrazol-3-yl]-benzoic acid ethyl ester
• Formula: C29 H30 N4 O2
• Calculated formula: C29 H30 N4 O2
• 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: 6.2834 ± 0.0012 Å
• b: 12.271 ± 0.002 Å
• c: 32.551 ± 0.006 Å
• α: 90°
• β: 94.776 ± 0.004°
• γ: 90°
• Cell volume: 2501.1 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No