Crystallography Open Database

Information card for entry 2022017

2022016 << 2022017 >> 2022018

Preview

Coordinates	2022017.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 N O2
Calculated formula	C14 H11 N O2
SMILES	O=C1N(C(O)c2c1cccc2)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	11.827 ± 0.002 Å
b	7.875 ± 0.002 Å
c	23.504 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2189.1 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0322
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0652
Weighted residual factors for all reflections included in the refinement	0.0674
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation wavelength	0.6 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
250596 (current)	2020-04-10	cif/ Adding structures of 2022017 via cif-deposit CGI script.	2022017.cif