Crystallography Open Database

Information card for entry 2022013

2022012 << 2022013 >> 2022014

Preview

Coordinates	2022013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 N2 O4
Calculated formula	C12 H14 N2 O4
SMILES	[O-]C(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12.O=CO
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	5.2951 ± 0.0003 Å
b	8.1213 ± 0.0004 Å
c	27.256 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1172.09 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0204
Residual factor for significantly intense reflections	0.0201
Weighted residual factors for significantly intense reflections	0.0484
Weighted residual factors for all reflections included in the refinement	0.0485
Goodness-of-fit parameter for all reflections included in the refinement	1.0996
Diffraction radiation wavelength	0.54 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
250592 (current)	2020-04-10	cif/ Adding structures of 2022013 via cif-deposit CGI script.	2022013.cif