Information card for entry 2240928

Structure parameters

• Chemical name: 2-[Bis(1<i>H</i>-pyrazol-1-yl)methyl]pyridine
• Formula: C12 H11 N5
• Calculated formula: C12 H11 N5
• SMILES: C(n1nccc1)(n1nccc1)c1ncccc1
• Title of publication: Crystal structure of 2-[bis(1<i>H</i>-pyrazol-1-yl)methyl]pyridine
• Authors of publication: Son, Kyung-sun; Park, Jong-Eun; Kim, Daeyoung; Kang, Sung Kwon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o567
• a: 7.5723 ± 0.0003 Å
• b: 8.6376 ± 0.0003 Å
• c: 9.7354 ± 0.0005 Å
• α: 97.539 ± 0.002°
• β: 106.123 ± 0.004°
• γ: 105.51 ± 0.005°
• Cell volume: 574.73 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes