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Information card for entry 4326355
Preview
| Coordinates | 4326355.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C7 H6 Cl N O2 |
|---|---|
| Calculated formula | C7 H6 Cl N O2 |
| SMILES | ClCc1c(N(=O)=O)cccc1 |
| Title of publication | Tetrylenes Chelated by Hybrid Amido-Amino Ligand: Derivatives of 2-[(N,N-Dimethylamino)methyl]aniline |
| Authors of publication | Hana Vaňkátová; Lies Broeckaert; Frank De Proft; Roman Olejník; Jan Turek; Zdeňka Padělková; Aleš R°užička |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 9454 - 9464 |
| a | 8.0329 ± 0.0006 Å |
| b | 8.3901 ± 0.0009 Å |
| c | 12.352 ± 0.0007 Å |
| α | 90° |
| β | 118.809 ± 0.006° |
| γ | 90° |
| Cell volume | 729.45 ± 0.11 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 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 | 0.0487 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0839 |
| Weighted residual factors for all reflections included in the refinement | 0.0903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4326355.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4326355.cif |
| 179366 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/63. |
4326355.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4326355.cif |
| 48519 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4326355 via cif-deposit CGI script. |
4326355.cif |
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Users of the data should acknowledge the original authors of the
structural data.