Crystallography Open Database

Information card for entry 2022024

2022023 << 2022024 >> 2022025

Preview

Coordinates	2022024.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 N O3
Calculated formula	C16 H11 N O3
SMILES	O1C(=O)C(=C(\N)c2ccccc2)\C(=O)c2ccccc12
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	12.925 ± 0.003 Å
b	8.273 ± 0.002 Å
c	23.954 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2561.4 ± 1 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	0.0369
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.0856
Goodness-of-fit parameter for all reflections included in the refinement	1.0595
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
250603 (current)	2020-04-10	cif/ Adding structures of 2022024 via cif-deposit CGI script.	2022024.cif