Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1516792
Preview
| Coordinates | 1516792.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H26 I2 N2 O8 |
|---|---|
| Calculated formula | C34 H26 I2 N2 O8 |
| SMILES | Ic1c2C(=O)NC(=O)c2c(I)c2C(=O)NC(=O)c12.O(C)c1ccc2cc(OC)ccc2c1.O(C)c1cc2c(cc(OC)cc2)cc1 |
| 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 | 6.6274 ± 0.0003 Å |
| b | 9.4654 ± 0.0003 Å |
| c | 12.3549 ± 0.0004 Å |
| α | 82.12 ± 0.002° |
| β | 80.651 ± 0.003° |
| γ | 79.408 ± 0.002° |
| Cell volume | 747.1 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.02 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0226 |
| Residual factor for significantly intense reflections | 0.0209 |
| Weighted residual factors for significantly intense reflections | 0.0547 |
| Weighted residual factors for all reflections included in the refinement | 0.0557 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1516792.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. |
1516792.cif |
| 118919 | 2014-07-03 | cif/ Adding structures of 1516792, 1516793, 1516794, 1516795, 1516796, 1516797 via cif-deposit CGI script. |
1516792.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.