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Information card for entry 7211691
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Coordinates | 7211691.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | bis(3-picoline) chloranilate |
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Chemical name | bis(3-picoline) chloranilate |
Formula | C18 H16 Cl2 N2 O4 |
Calculated formula | C18 H16 Cl2 N2 O4 |
SMILES | C1(=O)C([O-])=C(Cl)C(=O)C([O-])=C1Cl.c1c(ccc[nH+]1)C.c1c(ccc[nH+]1)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 | 8.699 ± 0.005 Å |
b | 9.795 ± 0.005 Å |
c | 10.486 ± 0.005 Å |
α | 90° |
β | 103.09 ± 0.02° |
γ | 90° |
Cell volume | 870.3 ± 0.8 Å3 |
Cell temperature | 300 K |
Ambient diffraction temperature | 300 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0637 |
Residual factor for significantly intense reflections | 0.0458 |
Weighted residual factors for all reflections | 0.1095 |
Weighted residual factors for all reflections included in the refinement | 0.1095 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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