Crystallography Open Database

Information card for entry 2022039

2022038 << 2022039 >> 2022040

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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	11.4425 ± 0.0003 Å
b	10.6106 ± 0.0003 Å
c	13.1558 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1597.27 ± 0.08 Å³
Cell temperature	20 ± 0.1 K
Ambient diffraction temperature	20 ± 0.1 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	0.0275
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0677
Weighted residual factors for all reflections included in the refinement	0.0677
Goodness-of-fit parameter for all reflections included in the refinement	1.0758
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
301801 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure.	2022039.cif
250618	2020-04-10	cif/ Adding structures of 2022039 via cif-deposit CGI script.	2022039.cif