Crystallography Open Database

Information card for entry 2022080

2022079 << 2022080 >> 2022081

Preview

Coordinates	2022080.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 N2 O2
Calculated formula	C13 H10 N2 O2
SMILES	O=C1N(C(O)c2c1nccc2)c1ccccc1
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	13.659 ± 0.003 Å
b	6.256 ± 0.001 Å
c	12.862 ± 0.003 Å
α	90°
β	107 ± 0.03°
γ	90°
Cell volume	1051 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0241
Residual factor for significantly intense reflections	0.0216
Weighted residual factors for significantly intense reflections	0.0569
Weighted residual factors for all reflections included in the refinement	0.0579
Goodness-of-fit parameter for all reflections included in the refinement	1.0739
Diffraction radiation wavelength	0.5 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
250659 (current)	2020-04-10	cif/ Adding structures of 2022080 via cif-deposit CGI script.	2022080.cif