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Information card for entry 7200406
Preview
| Coordinates | 7200406.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C27 H22 Br Cl3 N2 O |
|---|---|
| Calculated formula | C27 H22 Br Cl3 N2 O |
| SMILES | Brc1ccc(cc1C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)N.ClC(Cl)Cl |
| Title of publication | Intramolecular six-membered N–H⋯Br and N–H⋯I hydrogen bonding in aromatic amides in the absence of competing interactions |
| Authors of publication | Zhu, Yuan-Yuan; Jiang, Long; Li, Zhan-Ting |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 2 |
| Pages of publication | 235 |
| a | 13.101 ± 0.007 Å |
| b | 10.531 ± 0.006 Å |
| c | 19.954 ± 0.01 Å |
| α | 90° |
| β | 103.86 ± 0.007° |
| γ | 90° |
| Cell volume | 2673 ± 2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1285 |
| Residual factor for significantly intense reflections | 0.0626 |
| Weighted residual factors for significantly intense reflections | 0.165 |
| Weighted residual factors for all reflections included in the refinement | 0.2014 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
7200406.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. |
7200406.cif |
| 180335 | 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 7/20/04. |
7200406.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7200406.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7200406.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7200406.cif |
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Users of the data should acknowledge the original authors of the
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