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Information card for entry 7206223
Preview
| Coordinates | 7206223.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C9 H6 Cl4 N4 O2 |
|---|---|
| Calculated formula | C9 H6 Cl4 N4 O2 |
| SMILES | Clc1c(nc(N)c(Cl)c1)N.ClC1=C(Cl)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 | 7.1818 ± 0.0006 Å |
| b | 7.8344 ± 0.0007 Å |
| c | 11.6453 ± 0.0015 Å |
| α | 101.979 ± 0.011° |
| β | 101.519 ± 0.011° |
| γ | 97.213 ± 0.01° |
| Cell volume | 618.44 ± 0.12 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 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 | 0.046 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0911 |
| Weighted residual factors for all reflections included in the refinement | 0.0964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
7206223.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. |
7206223.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. |
7206223.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206223.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206223.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. |
7206223.cif |
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Users of the data should acknowledge the original authors of the
structural data.