Crystallography Open Database

Information card for entry 7248638

Preview

Coordinates	7248638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H4 N2 O2 Se
Calculated formula	C7 H4 N2 O2 Se
SMILES	[se]1nc2cccc(c2n1)C(=O)O
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	12.8823 ± 0.0006 Å
b	3.76622 ± 0.00018 Å
c	15.6812 ± 0.0008 Å
α	90°
β	112.529 ± 0.006°
γ	90°
Cell volume	702.75 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	7248638.cif
291943	2024-05-18	cif/ Adding structures of 7248632, 7248633, 7248634, 7248635, 7248636, 7248637, 7248638, 7248639, 7248640 via cif-deposit CGI script.	7248638.cif