Crystal structure, Hirshfeld surface analysis and crystal voids of 4-nitrobenzo[<i>c</i>][1,2,5]selenadiazole

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Gurbanov A. V., HÖKELEK T., Mammadova G. Z., Hasanov K. I., Javadzade T. A., Belay A. N.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, ss.99-106, 2025 (ESCI)

• Yayın Türü: Makale / Tam Makale
• Basım Tarihi: 2025
• Doi Numarası: 10.1107/s2056989024012398
• Dergi Adı: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
• Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI)
• Sayfa Sayıları: ss.99-106
• Hacettepe Üniversitesi Adresli: Evet

Özet

The title molecule, C6H3N3O2Se, is almost planar. In the crystal, intermolecular C-H center dot center dot center dot O hydrogen bonds link the molecules into a network structure, enclosing R-2(2)(7) and R-3(3)(8) ring motifs, parallel to the bc plane. There are pi-pi interactions present with centroid-to-centroid distances of 3.746 (3) and 3.697 (3) angstrom. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H center dot center dot center dot O/O center dot center dot center dot H (19.6%), H center dot center dot center dot N/N center dot center dot center dot H (11.0%), H center dot center dot center dot Se/Se center dot center dot center dot H (8.5%), O center dot center dot center dot Se/Se center dot center dot center dot O (8.2%), H center dot center dot center dot H (7.4%), C center dot center dot center dot N/N center dot center dot center dot C (7.3%) and N center dot center dot center dot Se/Se center dot center dot center dot N (7.2%) interactions. Hydrogen bonding and van derWaals 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 angstrom(3) and 3.73%, showing that there is no large cavity in the crystal.