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Information card for entry 2240877
Preview
Coordinates | 2240877.cif |
---|---|
Structure factors | 2240877.hkl |
Original IUCr paper | HTML |
Chemical name | 6-Chloropyridine-2-carbonitrile |
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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 Å3 |
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 |
Revision | Date | Message | Files |
---|---|---|---|
181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240877.cif 2240877.hkl |
139736 | 2015-06-28 | cif/ hkl/ Adding structures of 2240876, 2240877 via cif-deposit CGI script. |
2240877.cif 2240877.hkl |
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Users of the data should acknowledge the original authors of the
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