Information card for entry 2229963

Structure parameters

• Chemical name: 2,2,2-Tris(pyrazol-1-yl)ethanol
• Formula: C11 H12 N6 O
• Calculated formula: C11 H12 N6 O
• SMILES: OCC(n1nccc1)(n1nccc1)n1nccc1
• Title of publication: 2,2,2-Tris(pyrazol-1-yl)ethanol
• Authors of publication: McLauchlan, Craig C.; Smith, Brigette L.; Pippins, Reyhana S.; Nelson, Brandon M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1133 - o1134
• a: 19.6589 ± 0.0014 Å
• b: 11.5155 ± 0.0008 Å
• c: 12.4185 ± 0.0018 Å
• α: 90°
• β: 125.74 ± 0.001°
• γ: 90°
• Cell volume: 2281.9 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes