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Information card for entry 7226125
Preview
| Coordinates | 7226125.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H11 I N2 S |
|---|---|
| Calculated formula | C13 H11 I N2 S |
| SMILES | Ic1c(NC(=S)Nc2ccccc2)cccc1 |
| Title of publication | The impact of modular substitution on crystal packing: the tale of two ureas |
| Authors of publication | Koshti, Vijay S.; Thorat, Shridhar H.; Gote, Ravindra P.; Chikkali, Samir H.; Gonnade, Rajesh G. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 37 |
| Pages of publication | 7078 |
| a | 12.7772 ± 0.0011 Å |
| b | 5.1405 ± 0.0004 Å |
| c | 20.7792 ± 0.0016 Å |
| α | 90° |
| β | 99.085 ± 0.005° |
| γ | 90° |
| Cell volume | 1347.68 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0467 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.077 |
| Weighted residual factors for all reflections included in the refinement | 0.0793 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.186 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7226125.cif |
| 187053 | 2016-10-08 | cif/ Updating files of 7226122, 7226123, 7226124, 7226125, 7226126, 7226127, 7226128, 7226129, 7226130, 7226131, 7226132, 7226133, 7226134 Original log message: Adding full bibliography for 7226122--7226134.cif. |
7226125.cif |
| 184928 | 2016-08-05 | cif/ Adding structures of 7226122, 7226123, 7226124, 7226125, 7226126, 7226127, 7226128, 7226129, 7226130, 7226131, 7226132, 7226133, 7226134 via cif-deposit CGI script. |
7226125.cif |
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Users of the data should acknowledge the original authors of the
structural data.