Crystallography Open Database

Information card for entry 2022047

2022046 << 2022047 >> 2022048

Preview

Coordinates	2022047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H18 N2 O4 S
Calculated formula	C8 H18 N2 O4 S
SMILES	S(=O)(=O)([O-])CC[NH+]1CCN(CC1)CCO
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	8.3222 ± 0.0002 Å
b	9.5441 ± 0.0002 Å
c	27.0123 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2145.53 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0149
Residual factor for significantly intense reflections	0.0149
Weighted residual factors for significantly intense reflections	0.0367
Weighted residual factors for all reflections included in the refinement	0.0367
Goodness-of-fit parameter for all reflections included in the refinement	1.0616
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
250626 (current)	2020-04-10	cif/ Adding structures of 2022047 via cif-deposit CGI script.	2022047.cif