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Information card for entry 1519180
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| Coordinates | 1519180.cif |
|---|
| Formula | C10 H8 Cl2 N4 |
|---|---|
| Calculated formula | C10 H8 Cl2 N4 |
| SMILES | Clc1nnc(Sc2nc(cc(n2)C)C)cc1 |
| Title of publication | C10H8Cl2N4 |
| Authors of publication | Blake, Alexander J.; Light, Mark E.; Hursthouse, Michael B. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 1997 |
| Pages of publication | 1206 |
| a | 7.23 ± 0.001 Å |
| b | 15.594 ± 0.003 Å |
| c | 19.618 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2211.8 ± 0.7 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0815 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1025 |
| Weighted residual factors for all reflections included in the refinement | 0.1083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.903 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1519180.cif |
| 135496 | 2015-05-04 | cif/ Adding structures of 1519180 via cif-deposit CGI script. |
1519180.cif |
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Users of the data should acknowledge the original authors of the
structural data.