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Information card for entry 7113378
Preview
| Coordinates | 7113378.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H41 Br F4 O4 |
|---|---|
| Calculated formula | C40 H41 Br F4 O4 |
| SMILES | BrC1CCCCC1.Fc1ccc(cc1)C(O)(c1ccc(F)cc1)[C@H]1OC2(O[C@@H]1C(O)(c1ccc(F)cc1)c1ccc(F)cc1)CCCCC2.BrC1CCCCC1.Fc1ccc(cc1)C(O)(c1ccc(F)cc1)[C@@H]1OC2(O[C@H]1C(O)(c1ccc(F)cc1)c1ccc(F)cc1)CCCCC2 |
| Title of publication | Isolation of equatorial conformers of chloro- and bromocyclohexane in a pure state as inclusion complexes with a host compound. |
| Authors of publication | Hirano, Shinya; Toyota, Shinji; Toda, Fumio |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2004 |
| Journal issue | 20 |
| Pages of publication | 2354 - 2355 |
| a | 10.2862 ± 0.0006 Å |
| b | 12.7217 ± 0.0008 Å |
| c | 13.8094 ± 0.0008 Å |
| α | 91.793 ± 0.003° |
| β | 89.989 ± 0.004° |
| γ | 106.967 ± 0.002° |
| Cell volume | 1727.49 ± 0.18 Å3 |
| Cell temperature | 113.2 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 significantly intense reflections | 0.0523 |
| Weighted residual factors for all reflections included in the refinement | 0.1635 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.367 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7113378.cif |
| 193981 | 2017-03-05 | cod/ (antanas@kurmis) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5006). The correction was mainly focused on removing misspelt versions of the '_geom_*' data items. |
7113378.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7113378.cif |
| 114610 | 2014-05-28 | cif/ Adding structures of 7113377, 7113378 via cif-deposit CGI script. |
7113378.cif |
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Users of the data should acknowledge the original authors of the
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