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Information card for entry 4513259
Preview
Coordinates | 4513259.cif |
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Original paper (by DOI) | HTML |
Common name | 3-nitrothiobenzamide & 1,4-diiodotetrafluorobenzene (4:3) cocrystal |
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Formula | C20 H12 F4 I2 N4 O4 S2 |
Calculated formula | C20 H12 F4 I2 N4 O4 S2 |
SMILES | c1(cc(ccc1)N(=O)=O)C(=S)N.c1(c(F)c(c(c(c1F)F)I)F)I.c1(cc(ccc1)N(=O)=O)C(=S)N |
Title of publication | Investigating C═S···I Halogen Bonding for Cocrystallization with Primary Thioamides |
Authors of publication | Eccles, Kevin S.; Morrison, Robin E.; Sinha, Abhijeet S.; Maguire, Anita R.; Lawrence, Simon E. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2015 |
Journal volume | 15 |
Journal issue | 7 |
Pages of publication | 3442 |
a | 5.1924 ± 0.0007 Å |
b | 14.745 ± 0.002 Å |
c | 16.356 ± 0.003 Å |
α | 90° |
β | 98.258 ± 0.005° |
γ | 90° |
Cell volume | 1239.3 ± 0.3 Å3 |
Cell temperature | 300 ± 2 K |
Ambient diffraction temperature | 300 ± 2 K |
Number of distinct elements | 7 |
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 | 0.039 |
Residual factor for significantly intense reflections | 0.0246 |
Weighted residual factors for significantly intense reflections | 0.0617 |
Weighted residual factors for all reflections included in the refinement | 0.0875 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.282 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4513259.html
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