Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7206218
Preview
| Coordinates | 7206218.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C4 H Br2 N O2 |
|---|---|
| Calculated formula | C4 H Br2 N O2 |
| SMILES | BrC1=C(Br)C(=O)NC1=O |
| Title of publication | Structures of hydro-, chloro-, and bromo-substituted maleimides and 2,6-diaminopyridines, and of some of their 1 : 1 heterodimers |
| Authors of publication | Pilati, Tullio; Cozzi, Franco |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 14 |
| Pages of publication | 4549 |
| a | 10.2396 ± 0.001 Å |
| b | 8.1042 ± 0.0008 Å |
| c | 7.8045 ± 0.0008 Å |
| α | 90° |
| β | 100.031 ± 0.01° |
| γ | 90° |
| Cell volume | 637.75 ± 0.11 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.0378 |
| Residual factor for significantly intense reflections | 0.0243 |
| Weighted residual factors for significantly intense reflections | 0.0534 |
| Weighted residual factors for all reflections included in the refinement | 0.0577 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7206218.cif |
| 180393 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/62. |
7206218.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206218.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206218.cif |
| 23578 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206218, 7206219, 7206220, 7206221, 7206222, 7206223, 7206224, 7206225, 7206226, 7206227, 7206228 via cif-deposit CGI script. |
7206218.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.