Crystallography Open Database

Information card for entry 2022008

2022007 << 2022008 >> 2022009

Preview

Coordinates	2022008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 H2 N4 O3
Calculated formula	C2 H2 N4 O3
SMILES	N1N=C(NC1=O)N(=O)=O
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	9.3255 ± 0.001 Å
b	5.4503 ± 0.001 Å
c	9.04 ± 0.001 Å
α	90°
β	101.474 ± 0.001°
γ	90°
Cell volume	450.29 ± 0.11 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
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	0.0151
Residual factor for significantly intense reflections	0.0147
Weighted residual factors for significantly intense reflections	0.0395
Weighted residual factors for all reflections included in the refinement	0.0397
Goodness-of-fit parameter for all reflections included in the refinement	1.0597
Diffraction radiation wavelength	0.56085 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
250587 (current)	2020-04-10	cif/ Adding structures of 2022008 via cif-deposit CGI script.	2022008.cif