Crystallography Open Database

Information card for entry 2022014

2022013 << 2022014 >> 2022015

Preview

Coordinates	2022014.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H6 N6 O6
Calculated formula	C3 H6 N6 O6
SMILES	O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)C1
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	11.379 ± 0.0002 Å
b	10.5694 ± 0.0002 Å
c	13.1314 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1579.3 ± 0.05 Å³
Cell temperature	120 ± 0.2 K
Ambient diffraction temperature	120 ± 0.2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0219
Residual factor for significantly intense reflections	0.0219
Weighted residual factors for significantly intense reflections	0.0552
Weighted residual factors for all reflections included in the refinement	0.0552
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
250593 (current)	2020-04-10	cif/ Adding structures of 2022014 via cif-deposit CGI script.	2022014.cif