Information card for entry 2240877

Structure parameters

• Chemical name: 6-Chloropyridine-2-carbonitrile
• Formula: C6 H3 Cl N2
• Calculated formula: C6 H3 Cl N2
• SMILES: Clc1nc(C#N)ccc1
• Title of publication: Crystal structures of 4-chloropyridine-2-carbonitrile and 6-chloropyridine-2-carbonitrile exhibit different intermolecular π-stacking, C—H···N~nitrile~ and C—H···N~pyridine~ interactions
• Authors of publication: Montgomery, Matthew J.; O'Connor, Thomas J.; Tanski, Joseph M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: 852 - 856
• a: 6.1739 ± 0.0015 Å
• b: 15.238 ± 0.004 Å
• c: 7.0123 ± 0.0018 Å
• α: 90°
• β: 112.492 ± 0.004°
• γ: 90°
• Cell volume: 609.5 ± 0.3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0328
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes