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Information card for entry 7200347
Preview
| Coordinates | 7200347.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 F2 N2 O2 |
|---|---|
| Calculated formula | C18 H18 F2 N2 O2 |
| SMILES | c1(ccc(F)cc1)NC(=O)CCCCC(=O)Nc1ccc(cc1)F |
| Title of publication | Halogenâ‹Żhalogen interactions in assembling β-sheets into 2D layers in the bis-(4-halo-phenylamido)alkanes and their co-crystals via inter-halogen interactions |
| Authors of publication | Samai, Suman; Biradha, Kumar |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 3 |
| Pages of publication | 482 - 492 |
| a | 11.3328 ± 0.0008 Å |
| b | 9.5211 ± 0.0006 Å |
| c | 15.3985 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1661.5 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0629 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1377 |
| Weighted residual factors for all reflections included in the refinement | 0.1483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
7200347.cif |
| 218447 | 2019-09-18 | cif/7/20/03/ Replaced the incorrect bibliographical reference to the original publication with a proper one in entries 7200337-7200353. |
7200347.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. |
7200347.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7200347.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7200347.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7200347.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7200347.cif |
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Users of the data should acknowledge the original authors of the
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