Crystallography Open Database

Information card for entry 7248637

Preview

Coordinates	7248637.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H6 N2 O2 Se
Calculated formula	C8 H6 N2 O2 Se
SMILES	[se]1nc2c(cccc2n1)C(=O)OC
Title of publication	Hydrogen and chalcogen bonds in crystals of chalcogenadiazolecarboxylic acids – competition or cooperation?
Authors of publication	Alfuth, Jan; Czapik, Agnieszka; Zadykowicz, Beata; Olszewska, Teresa
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	22
Pages of publication	2918 - 2927
a	10.02071 ± 0.00014 Å
b	3.83488 ± 0.00005 Å
c	21.0716 ± 0.0003 Å
α	90°
β	95.3939 ± 0.0013°
γ	90°
Cell volume	806.159 ± 0.019 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0232
Residual factor for significantly intense reflections	0.0225
Weighted residual factors for significantly intense reflections	0.0585
Weighted residual factors for all reflections included in the refinement	0.0592
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
292945 (current)	2024-07-05	cif/ Updating files of 7248632, 7248633, 7248634, 7248635, 7248636, 7248637, 7248638, 7248639, 7248640 Original log message: Adding full bibliography for 7248632--7248640.cif.	7248637.cif
291943	2024-05-18	cif/ Adding structures of 7248632, 7248633, 7248634, 7248635, 7248636, 7248637, 7248638, 7248639, 7248640 via cif-deposit CGI script.	7248637.cif