Information card for entry 2232417

Structure parameters

• Common name: 4-(tri(1H-pyrazol-1-yl)methyl)phenol
• Chemical name: 4-[Tris(1<i>H</i>-pyrazol-1-yl)methyl]phenol
• Formula: C16 H14 N6 O
• Calculated formula: C16 H14 N6 O
• SMILES: Oc1ccc(cc1)C(n1nccc1)(n1nccc1)n1nccc1
• Title of publication: 4-[Tris(1<i>H</i>-pyrazol-1-yl)methyl]phenol
• Authors of publication: Chen, Xiao-Yan; Yang, Xiaoping; Holliday, Bradley J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3045
• a: 8.5065 ± 0.0017 Å
• b: 8.6829 ± 0.0017 Å
• c: 10.815 ± 0.002 Å
• α: 96.97 ± 0.03°
• β: 91.51 ± 0.02°
• γ: 109.4 ± 0.03°
• Cell volume: 746 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.0659
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes