Information card for entry 2208897

Structure parameters

• Chemical name: 2-(1',5',5-Trimethyl-3,3'-bi-1H-pyrazol-1-yl)ethanol
• Formula: C11 H16 N4 O
• Calculated formula: C11 H16 N4 O
• SMILES: n1n(CCO)c(cc1c1nn(C)c(C)c1)C
• Title of publication: 2-(1',5',5-Trimethyl-3,3'-bi-1<i>H</i>-pyrazol-1-yl)ethanol
• Authors of publication: Attayibat, Ahmed; Radi, Smaail; Ramdani, Abdelkrim; Eddike, Driss; Tillard, Monique; Belin, Claude
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1908 - o1909
• a: 6.9135 ± 0.0007 Å
• b: 7.3389 ± 0.0008 Å
• c: 12.183 ± 0.001 Å
• α: 86.09 ± 0.01°
• β: 82.18 ± 0.01°
• γ: 63.75 ± 0.01°
• Cell volume: 549.21 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes