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Information card for entry 2241244
Preview
Coordinates | 2241244.cif |
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Structure factors | 2241244.hkl |
Original IUCr paper | HTML |
Chemical name | 2-Cyano-1-methylpyridinium perchlorate |
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Formula | C7 H7 Cl N2 O4 |
Calculated formula | C7 H7 Cl N2 O4 |
SMILES | [n+]1(C)c(cccc1)C#N.Cl(=O)(=O)(=O)[O-] |
Title of publication | Crystal structure of 2-cyano-1-methylpyridinium perchlorate |
Authors of publication | Nguyen, Vu D.; McCormick, Cameron A.; Mague, Joel T.; Koplitz, Lynn V. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 11 |
Pages of publication | o852 - o853 |
a | 8.0112 ± 0.0012 Å |
b | 7.7011 ± 0.0012 Å |
c | 14.742 ± 0.002 Å |
α | 90° |
β | 90.982 ± 0.002° |
γ | 90° |
Cell volume | 909.4 ± 0.2 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.047 |
Residual factor for significantly intense reflections | 0.0429 |
Weighted residual factors for significantly intense reflections | 0.1049 |
Weighted residual factors for all reflections included in the refinement | 0.1085 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241244.cif 2241244.hkl |
169837 | 2015-10-29 | cif/ hkl/ Adding structures of 2241244 via cif-deposit CGI script. |
2241244.cif 2241244.hkl |
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Users of the data should acknowledge the original authors of the
structural data.