Information card for entry 2233797

Structure parameters

• Chemical name: 2-[3,5-Bis(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]- 4,6-bis(4-fluorophenyl)pyrimidine
• Formula: C31 H20 F4 N4
• Calculated formula: C31 H20 F4 N4
• SMILES: Fc1ccc(cc1)c1nc(nc(c1)c1ccc(F)cc1)N1N=C(CC1c1ccc(F)cc1)c1ccc(F)cc1
• Title of publication: 2-[3,5-Bis(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4,6-bis(4-fluorophenyl)pyrimidine
• Authors of publication: Fun, Hoong-Kun; Chia, Tze Shyang; Samshuddin, S.; Narayana, B.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o807 - o808
• a: 10.102 ± 0.0001 Å
• b: 10.1106 ± 0.0001 Å
• c: 12.3886 ± 0.0001 Å
• α: 104.719 ± 0.001°
• β: 98.275 ± 0.001°
• γ: 102.167 ± 0.001°
• Cell volume: 1169.94 ± 0.02 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes