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Information card for entry 4513255
Preview
Coordinates | 4513255.cif |
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Original paper (by DOI) | HTML |
Common name | beta form of 4-methylthiobenzamide & 1,4-diiodotetrafluorobenzene (2:1) cocrystal |
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Formula | C22 H18 F4 I2 N2 S2 |
Calculated formula | C22 H18 F4 I2 N2 S2 |
SMILES | c1(ccc(C)cc1)C(=S)N.c1(c(F)c(c(c(c1F)F)I)F)I.c1(ccc(cc1)C)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 | 28.2332 ± 0.0014 Å |
b | 10.7096 ± 0.0006 Å |
c | 8.169 ± 0.0004 Å |
α | 90° |
β | 91.178 ± 0.001° |
γ | 90° |
Cell volume | 2469.5 ± 0.2 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 6 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0281 |
Residual factor for significantly intense reflections | 0.0227 |
Weighted residual factors for significantly intense reflections | 0.0553 |
Weighted residual factors for all reflections included in the refinement | 0.059 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
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/4513255.html
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