Crystallography Open Database

Information card for entry 7248634

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Coordinates	7248634.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H6 N2 O2 S
Calculated formula	C8 H6 N2 O2 S
SMILES	s1nc2cccc(c2n1)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	3.922 ± 0.0001 Å
b	17.4283 ± 0.0004 Å
c	11.878 ± 0.0003 Å
α	90°
β	91.753 ± 0.002°
γ	90°
Cell volume	811.53 ± 0.03 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	0.0363
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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