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Information card for entry 7215594
Preview
| Coordinates | 7215594.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H10 Cl2 N2 |
|---|---|
| Calculated formula | C11 H10 Cl2 N2 |
| SMILES | Clc1ccc2c(NCCCl)ccnc2c1 |
| Title of publication | Assessing the persistence of the N‒H⋯N hydrogen bonding leading to supramolecular chains in molecules related to the anti-malarial drug, chloroquine |
| Authors of publication | Kaiser, Carlos R.; Pais, Karla C.; de Souza, Marcus V. N.; Wardell, James L.; Wardell, Solange M. S. V.; Tiekink, Edward R. T. |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 6 |
| Pages of publication | 1133 - 1140 |
| a | 4.6442 ± 0.0012 Å |
| b | 17.67 ± 0.004 Å |
| c | 13.313 ± 0.003 Å |
| α | 90° |
| β | 100.024 ± 0.002° |
| γ | 90° |
| Cell volume | 1075.8 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.038 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.104 |
| Weighted residual factors for all reflections included in the refinement | 0.105 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.6905 Å |
| Diffraction radiation type | synchrotron |
| Duplicate of | 7200869 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218397 (current) | 2019-09-17 | cif/7/21/55/ Marked entries 7215591-7215598 as duplicates of entries 7200866-7200873. |
7215594.cif |
| 218396 | 2019-09-17 | cif/7/21/55/ Updated bibliographic information in entries 7215591-7215598. |
7215594.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7215594.cif |
| 112526 | 2014-05-02 | cif/ Adding structures of 7215591, 7215592, 7215593, 7215594, 7215595, 7215596, 7215597, 7215598 via cif-deposit CGI script. |
7215594.cif |
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Users of the data should acknowledge the original authors of the
structural data.