Crystallography Open Database

Information card for entry 7251115

Preview

Coordinates	7251115.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(4-isocyanophenyl)-5-morpholino-2H-1,2,3-triazole-4-carbonitrile
Formula	C2.24 H1.92 N0.96 O0.16
Calculated formula	C2.24 H1.92 N0.96 O0.16
Title of publication	Divergent noncovalent interactions of isomeric nitrile and isocyanide groups in selenodiazole–triazole cocrystals: σ-hole chalcogen bonding versus π–π stacking
Authors of publication	Smirnov, Andrey S.; Katlenok, Eugene A.; Vakhrushev, Aleksandr Yu.; Krasilnikov, Vitalii A.; Belskaya, Nataliya P.; Katkova, Svetlana A.; Bokach, Nadezhda A.
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	45
Pages of publication	7390 - 7398
a	7.4527 ± 0.0002 Å
b	14.1001 ± 0.0004 Å
c	14.2337 ± 0.0004 Å
α	65.216 ± 0.003°
β	82.064 ± 0.003°
γ	79.392 ± 0.003°
Cell volume	1331.65 ± 0.07 Å³
Cell temperature	99.96 ± 0.16 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	0.948
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
303712 (current)	2025-11-29	cif/ Updating files of 7251113, 7251114, 7251115 Original log message: Adding full bibliography for 7251113--7251115.cif.	7251115.cif
303018	2025-10-28	cif/ Adding structures of 7251113, 7251114, 7251115 via cif-deposit CGI script.	7251115.cif