1,3,5-Trifluoro-2,4,6-triiodobenzene–piperazine (2/1)
The single-crystal structure of the title compound, C4H10N2·2C6F3I3, features a moderately strong halogen bond between one of the three crystallographically distinct iodine atoms and the nitrogen atom. The iodine–nitrogen distance is 2.820 (3) Å, corresponding to 80% of the sum of their van der Waal...
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International Union of Crystallography
2021
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oai:doaj.org-article:381249094f354ffcba3de557683fc5d22021-11-12T12:26:16Z1,3,5-Trifluoro-2,4,6-triiodobenzene–piperazine (2/1)2414-314610.1107/S2414314621010440https://doaj.org/article/381249094f354ffcba3de557683fc5d22021-10-01T00:00:00Zhttp://scripts.iucr.org/cgi-bin/paper?S2414314621010440https://doaj.org/toc/2414-3146The single-crystal structure of the title compound, C4H10N2·2C6F3I3, features a moderately strong halogen bond between one of the three crystallographically distinct iodine atoms and the nitrogen atom. The iodine–nitrogen distance is 2.820 (3) Å, corresponding to 80% of the sum of their van der Waals radii. The C—I...N halogen bond angle is 178.0 (1)°, consistent with the linear interaction of nitrogen via a σ-hole opposite the carbon–iodine covalent bond. The other two iodine atoms do not engage in halogen bonding. Some weak C—H...F and —H...I interactions are also observed. The complete piperazine molecule is generated by symmetry.Christelle HajjarJeffrey S. OvensDavid L. BryceInternational Union of Crystallographyarticlecrystal structurehalogen bondingstoichiometryco-crystalCrystallographyQD901-999ENIUCrData, Vol 6, Iss 10, p x211044 (2021) |
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DOAJ |
| collection |
DOAJ |
| language |
EN |
| topic |
crystal structure halogen bonding stoichiometry co-crystal Crystallography QD901-999 |
| spellingShingle |
crystal structure halogen bonding stoichiometry co-crystal Crystallography QD901-999 Christelle Hajjar Jeffrey S. Ovens David L. Bryce 1,3,5-Trifluoro-2,4,6-triiodobenzene–piperazine (2/1) |
| description |
The single-crystal structure of the title compound, C4H10N2·2C6F3I3, features a moderately strong halogen bond between one of the three crystallographically distinct iodine atoms and the nitrogen atom. The iodine–nitrogen distance is 2.820 (3) Å, corresponding to 80% of the sum of their van der Waals radii. The C—I...N halogen bond angle is 178.0 (1)°, consistent with the linear interaction of nitrogen via a σ-hole opposite the carbon–iodine covalent bond. The other two iodine atoms do not engage in halogen bonding. Some weak C—H...F and —H...I interactions are also observed. The complete piperazine molecule is generated by symmetry. |
| format |
article |
| author |
Christelle Hajjar Jeffrey S. Ovens David L. Bryce |
| author_facet |
Christelle Hajjar Jeffrey S. Ovens David L. Bryce |
| author_sort |
Christelle Hajjar |
| title |
1,3,5-Trifluoro-2,4,6-triiodobenzene–piperazine (2/1) |
| title_short |
1,3,5-Trifluoro-2,4,6-triiodobenzene–piperazine (2/1) |
| title_full |
1,3,5-Trifluoro-2,4,6-triiodobenzene–piperazine (2/1) |
| title_fullStr |
1,3,5-Trifluoro-2,4,6-triiodobenzene–piperazine (2/1) |
| title_full_unstemmed |
1,3,5-Trifluoro-2,4,6-triiodobenzene–piperazine (2/1) |
| title_sort |
1,3,5-trifluoro-2,4,6-triiodobenzene–piperazine (2/1) |
| publisher |
International Union of Crystallography |
| publishDate |
2021 |
| url |
https://doaj.org/article/381249094f354ffcba3de557683fc5d2 |
| work_keys_str_mv |
AT christellehajjar 135trifluoro246triiodobenzenepiperazine21 AT jeffreysovens 135trifluoro246triiodobenzenepiperazine21 AT davidlbryce 135trifluoro246triiodobenzenepiperazine21 |
| _version_ |
1718430490037321728 |