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Information card for entry 1516797
Preview
| Coordinates | 1516797.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H2 Cl2 N2 O4 |
|---|---|
| Calculated formula | C10 H2 Cl2 N2 O4 |
| SMILES | Clc1c2C(=O)NC(=O)c2c(Cl)c2C(=O)NC(=O)c12 |
| Title of publication | Two-point halogen bonding between 3,6-dihalopyromellitic diimides |
| Authors of publication | Cao, Dennis; Hong, Michael; Blackburn, Anthea K.; Liu, Zhichang; Holcroft, James M.; Stoddart, J. Fraser |
| Journal of publication | Chem. Sci. |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 11 |
| Pages of publication | 4242 |
| a | 7.1051 ± 0.0012 Å |
| b | 5.4752 ± 0.001 Å |
| c | 12.252 ± 0.002 Å |
| α | 90° |
| β | 90.693 ± 0.015° |
| γ | 90° |
| Cell volume | 476.59 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.99 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0365 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0813 |
| Weighted residual factors for all reflections included in the refinement | 0.0844 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516797.cif |
| 176729 | 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. |
1516797.cif |
| 124666 | 2014-10-06 | cif/ Updating files of 1516792, 1516793, 1516794, 1516795, 1516796, 1516797 Original log message: Adding full bibliography for 1516792--1516797.cif. |
1516797.cif |
| 118919 | 2014-07-03 | cif/ Adding structures of 1516792, 1516793, 1516794, 1516795, 1516796, 1516797 via cif-deposit CGI script. |
1516797.cif |
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Users of the data should acknowledge the original authors of the
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