Information card for entry 4113604

Structure parameters

• Chemical name: 4-[5-(4-Diethylamino-phenyl)-1-phenyl-4, 5-dihydro-1H- pyrazol-3-yl]-benzonitrile
• Formula: C26 H26 N4
• Calculated formula: C26 H26 N4
• SMILES: N1(N=C(CC1c1ccc(cc1)N(CC)CC)c1ccc(cc1)C#N)c1ccccc1
• 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: 14.108 ± 0.003 Å
• b: 15.876 ± 0.004 Å
• c: 9.978 ± 0.002 Å
• α: 90°
• β: 103.033 ± 0.006°
• γ: 90°
• Cell volume: 2177.3 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• 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: 0.1615
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No