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Information card for entry 7200391
Preview
| Coordinates | 7200391.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | 1,2-bis-(2-aminobenzoyl)hydrazine |
|---|---|
| Chemical name | 1,2-bis-(2-aminobenzoyl)hydrazine |
| Formula | C14 H14 N4 O2 |
| Calculated formula | C14 H14 N4 O2 |
| SMILES | O=C(NNC(=O)c1c(cccc1)N)c1ccccc1N |
| Title of publication | Stereostructural behaviour of N–N atropisomers: Two conglomerate crystallisations and a crystallisation-induced deracemisation |
| Authors of publication | Arthur, Richard J.; Coogan, Michael P.; Casadesus, Meritxell; Haigh, Robert; Headspith, D. A.; Francesconi, M. Grazia; Laye, Rebecca H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 4 |
| Pages of publication | 610 - 619 |
| a | 9.1158 ± 0.0003 Å |
| b | 9.9478 ± 0.0004 Å |
| c | 13.7725 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1248.92 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1064 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.1266 |
| Weighted residual factors for all reflections included in the refinement | 0.155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.936 |
| 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. |
7200391.cif |
| 218457 | 2019-09-18 | cif/7/20/03/ Replaced the incorrect bibliographical reference to the original publication with a proper one in entries 7200391-7200394. |
7200391.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. |
7200391.cif |
| 180334 | 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 7/20/03. |
7200391.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7200391.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7200391.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7200391.cif |
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Users of the data should acknowledge the original authors of the
structural data.