Crystal structure, Hirshfeld surface analysis and crystal voids of 4-nitrobenzo[c][1,2,5]selenadiazole
The title molecule, C6H3N3O2Se, is almost planar. In the crystal, intermolecular C—H...O hydrogen bonds link the molecules into a network structure, enclosing R22(7) and R33(8) ring motifs, parallel to the bc plane. There are π–π interactions present with centroid-to-centroid distances of 3.746 (3)...
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| Language: | English |
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International Union of Crystallography
2025-02-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
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| Online Access: | https://journals.iucr.org/paper?S2056989024012398 |
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| author | Atash V. Gurbanov Tuncer Hökelek Gunay Z. Mammadova Khudayar I. Hasanov Tahir A. Javadzade Alebel N. Belay |
| author_facet | Atash V. Gurbanov Tuncer Hökelek Gunay Z. Mammadova Khudayar I. Hasanov Tahir A. Javadzade Alebel N. Belay |
| author_sort | Atash V. Gurbanov |
| collection | DOAJ |
| description | The title molecule, C6H3N3O2Se, is almost planar. In the crystal, intermolecular C—H...O hydrogen bonds link the molecules into a network structure, enclosing R22(7) and R33(8) ring motifs, parallel to the bc plane. There are π–π interactions present with centroid-to-centroid distances of 3.746 (3) and 3.697 (3) Å. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...O/O...H (19.6%), H...N/N...H (11.0%), H...Se/Se...H (8.5%), O...Se/Se...O (8.2%), H...H (7.4%), C...N/N...C (7.3%) and N...Se/Se...N (7.2%) interactions. Hydrogen bonding and van der Waals interactions are the dominant interactions in the crystal packing. The volume of the crystal voids and the percentage of free space were calculated to be 25.60 Å3 and 3.73%, showing that there is no large cavity in the crystal. |
| format | Article |
| id | doaj-art-4a1351552e624f88915f753335d4eb79 |
| institution | Kabale University |
| issn | 2056-9890 |
| language | English |
| publishDate | 2025-02-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj-art-4a1351552e624f88915f753335d4eb792025-02-06T07:27:16ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902025-02-018129910310.1107/S2056989024012398vu2008Crystal structure, Hirshfeld surface analysis and crystal voids of 4-nitrobenzo[c][1,2,5]selenadiazoleAtash V. Gurbanov0Tuncer Hökelek1Gunay Z. Mammadova2Khudayar I. Hasanov3Tahir A. Javadzade4Alebel N. Belay5Excellence Center, Baku State University, Z. Xalilov Str. 23, Az 1148 Baku, AzerbaijanHacettepe University, Department of Physics, 06800 Beytepe-Ankara, TürkiyeDepartment of Chemistry, Baku State University, Z. Khalilov Str. 23, Az 1148 Baku, AzerbaijanWestern Caspian University, Istiglaliyyat Str. 31, AZ 1001 Baku, AzerbaijanDepartment of Chemistry and Chemical Engineering, Khazar University, Mahzati Str. 41, AZ 1096 Baku, AzerbaijanDepartment of Chemistry, Bahir Dar University, PO Box 79, Bahir Dar, EthiopiaThe title molecule, C6H3N3O2Se, is almost planar. In the crystal, intermolecular C—H...O hydrogen bonds link the molecules into a network structure, enclosing R22(7) and R33(8) ring motifs, parallel to the bc plane. There are π–π interactions present with centroid-to-centroid distances of 3.746 (3) and 3.697 (3) Å. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...O/O...H (19.6%), H...N/N...H (11.0%), H...Se/Se...H (8.5%), O...Se/Se...O (8.2%), H...H (7.4%), C...N/N...C (7.3%) and N...Se/Se...N (7.2%) interactions. Hydrogen bonding and van der Waals interactions are the dominant interactions in the crystal packing. The volume of the crystal voids and the percentage of free space were calculated to be 25.60 Å3 and 3.73%, showing that there is no large cavity in the crystal.https://journals.iucr.org/paper?S2056989024012398crystal structurenon-covalent interactionschalcogen bond |
| spellingShingle | Atash V. Gurbanov Tuncer Hökelek Gunay Z. Mammadova Khudayar I. Hasanov Tahir A. Javadzade Alebel N. Belay Crystal structure, Hirshfeld surface analysis and crystal voids of 4-nitrobenzo[c][1,2,5]selenadiazole Acta Crystallographica Section E: Crystallographic Communications crystal structure non-covalent interactions chalcogen bond |
| title | Crystal structure, Hirshfeld surface analysis and crystal voids of 4-nitrobenzo[c][1,2,5]selenadiazole |
| title_full | Crystal structure, Hirshfeld surface analysis and crystal voids of 4-nitrobenzo[c][1,2,5]selenadiazole |
| title_fullStr | Crystal structure, Hirshfeld surface analysis and crystal voids of 4-nitrobenzo[c][1,2,5]selenadiazole |
| title_full_unstemmed | Crystal structure, Hirshfeld surface analysis and crystal voids of 4-nitrobenzo[c][1,2,5]selenadiazole |
| title_short | Crystal structure, Hirshfeld surface analysis and crystal voids of 4-nitrobenzo[c][1,2,5]selenadiazole |
| title_sort | crystal structure hirshfeld surface analysis and crystal voids of 4 nitrobenzo c 1 2 5 selenadiazole |
| topic | crystal structure non-covalent interactions chalcogen bond |
| url | https://journals.iucr.org/paper?S2056989024012398 |
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