Crystallography Open Database

Information card for entry 2022072

2022071 << 2022072 >> 2022073

Preview

Coordinates	2022072.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H4 N2 O S
Calculated formula	C4 H4 N2 O S
SMILES	S=C1NC=CC(=O)N1
Title of publication	TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Authors of publication	Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
Journal of publication	Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
Year of publication	2020
Journal volume	76
Journal issue	3
a	4.2427 ± 0.0004 Å
b	5.9648 ± 0.0005 Å
c	10.5801 ± 0.001 Å
α	105.736 ± 0.005°
β	94.912 ± 0.005°
γ	91.927 ± 0.004°
Cell volume	256.32 ± 0.04 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0179
Residual factor for significantly intense reflections	0.0171
Weighted residual factors for significantly intense reflections	0.0455
Weighted residual factors for all reflections included in the refinement	0.0458
Goodness-of-fit parameter for all reflections included in the refinement	1.2467
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
250651 (current)	2020-04-10	cif/ Adding structures of 2022072 via cif-deposit CGI script.	2022072.cif