Information card for entry 4113608

Structure parameters

• Chemical name: 4-[5-(4-Diethylamino-phenyl)-3-(4-methoxy-phenyl)-4,5-dihydro- pyrazol-1-yl]-benzonitrile
• Formula: C27 H28 N4 O
• Calculated formula: C27 H28 N4 O
• SMILES: N1(N=C(CC1c1ccc(cc1)N(CC)CC)c1ccc(cc1)OC)c1ccc(cc1)C#N
• 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: 10.3198 ± 0.0019 Å
• b: 18.06 ± 0.003 Å
• c: 12.218 ± 0.002 Å
• α: 90°
• β: 91.23 ± 0.003°
• γ: 90°
• Cell volume: 2276.6 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No