Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7206226
Preview
| Coordinates | 7206226.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C5 H5 Cl2 N3 |
|---|---|
| Calculated formula | C5 H5 Cl2 N3 |
| SMILES | Clc1c(nc(c(Cl)c1)N)N |
| 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 | 11.5523 ± 0.0012 Å |
| b | 23.163 ± 0.002 Å |
| c | 4.9721 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1330.5 ± 0.2 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 45 |
| Hermann-Mauguin space group symbol | I b a 2 |
| Hall space group symbol | I 2 -2c |
| Residual factor for all reflections | 0.0232 |
| Residual factor for significantly intense reflections | 0.0218 |
| Weighted residual factors for significantly intense reflections | 0.0578 |
| Weighted residual factors for all reflections included in the refinement | 0.0591 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7206226.cif |
| 202017 | 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. |
7206226.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. |
7206226.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206226.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206226.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. |
7206226.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.