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Information card for entry 7211688
Preview
Coordinates | 7211688.cif |
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Original paper (by DOI) | HTML |
Common name | 3-picoline chloranilate |
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Chemical name | 3-picoline chloranilate |
Formula | C24 H18 Cl4 N2 O8 |
Calculated formula | C24 H18 Cl4 N2 O8 |
SMILES | C1(=C(C(=O)C(=C(C1=O)Cl)O)Cl)O.C1([O-])=C(Cl)C(=O)C([O-])=C(C1=O)Cl.c1(ccc[nH+]c1)C.c1(c[nH+]ccc1)C |
Title of publication | Bifurcated hydrogen-bonded synthons in molecular complexes of picolines with chloranilic acid |
Authors of publication | Adam, Martin S.; Parkin, Andrew; Thomas, Lynne H.; Wilson, Chick C. |
Journal of publication | CrystEngComm |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 3 |
Pages of publication | 917 |
a | 5.0718 ± 0.0002 Å |
b | 9.4052 ± 0.0005 Å |
c | 13.5038 ± 0.0008 Å |
α | 98.035 ± 0.002° |
β | 97.534 ± 0.003° |
γ | 103.372 ± 0.003° |
Cell volume | 611.54 ± 0.06 Å3 |
Cell temperature | 300 K |
Ambient diffraction temperature | 300 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.122 |
Residual factor for significantly intense reflections | 0.0522 |
Weighted residual factors for all reflections | 0.1423 |
Weighted residual factors for all reflections included in the refinement | 0.1261 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7211688.html
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