Information card for entry 2225625

Structure parameters

• Chemical name: 2-{5-[2-(4-Nitrophenoxy)phenyl]-1-phenyl-1<i>H</i>-pyrazol-3-yl}phenol
• Formula: C27 H19 N3 O4
• Calculated formula: C27 H19 N3 O4
• SMILES: n1(nc(cc1c1c(Oc2ccc(N(=O)=O)cc2)cccc1)c1c(O)cccc1)c1ccccc1
• Title of publication: 2-{5-[2-(4-Nitrophenoxy)phenyl]-1-phenyl-1<i>H</i>-pyrazol-3-yl}phenol
• Authors of publication: Haider, Ali; Akhter, Zareen; Bolte, Michael; Zia-ul Haq, Muhammad; Siddiqi, Humaira M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o787
• a: 12.1361 ± 0.0012 Å
• b: 10.9072 ± 0.0012 Å
• c: 16.638 ± 0.0016 Å
• α: 90°
• β: 98.081 ± 0.008°
• γ: 90°
• Cell volume: 2180.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0743
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes