Information card for entry 2202075

Structure parameters

• Chemical name: 1-(Benzotriazol-1-ylmethyl)-5-(4-dimethylaminophenyl)-3- phenyl-4,5-dihydro-1H-pyrazole
• Formula: C24 H24 N6
• Calculated formula: C24 H24 N6
• SMILES: n1(nnc2ccccc12)CN1N=C(CC1c1ccc(N(C)C)cc1)c1ccccc1
• Title of publication: 1-(Benzotriazol-1-ylmethyl)-5-(4-dimethylaminophenyl)-3-phenyl-4,5-dihydro-1<i>H</i>-pyrazole
• Authors of publication: Low, John Nicolson; Cobo, Justo; Arroyabe, Frank; Torres, Harlen; Abonia, Rodrigo; Nogueras, Manuel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o517 - o518
• a: 10.8485 ± 0.0002 Å
• b: 14.4584 ± 0.0004 Å
• c: 14.0433 ± 0.0004 Å
• α: 90°
• β: 106.84 ± 0.001°
• γ: 90°
• Cell volume: 2108.26 ± 0.09 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 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: 0.0927
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes