Information card for entry 2231864

Structure parameters

• Chemical name: 4-[Bis(3-phenyl-1<i>H</i>-pyrazol-1-yl)methyl]benzene-1,2-diol
• Formula: C25 H20 N4 O2
• Calculated formula: C25 H20 N4 O2
• SMILES: n1(C(n2nc(cc2)c2ccccc2)c2cc(O)c(O)cc2)nc(cc1)c1ccccc1
• Title of publication: 4-[Bis(3-phenyl-1<i>H</i>-pyrazol-1-yl)methyl]benzene-1,2-diol
• Authors of publication: Blasberg, Florian; Lerner, Hans-Wolfram; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2741
• a: 13.493 ± 0.003 Å
• b: 5.6288 ± 0.0011 Å
• c: 26.309 ± 0.005 Å
• α: 90°
• β: 100.87 ± 0.03°
• γ: 90°
• Cell volume: 1962.3 ± 0.7 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: 0.1848
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 0.824
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes