Crystallography Open Database

Information card for entry 2022048

2022047 << 2022048 >> 2022049

Preview

Coordinates	2022048.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 N4 O2
Calculated formula	C10 H10 N4 O2
SMILES	c1(ccccc1N)n1c(C)nc(c1)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	11.0104 ± 0.0003 Å
b	10.0398 ± 0.0002 Å
c	18.604 ± 0.0004 Å
α	90°
β	97.32 ± 0.002°
γ	90°
Cell volume	2039.77 ± 0.08 Å³
Cell temperature	10 K
Ambient diffraction temperature	10 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	0.0336
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0657
Weighted residual factors for all reflections included in the refinement	0.0658
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
279947 (current)	2022-12-20	/cif/2: Fixing some Z values and formulae	2022048.cif
250627	2020-04-10	cif/ Adding structures of 2022048 via cif-deposit CGI script.	2022048.cif