Crystallography Open Database

Information card for entry 2022070

2022069 << 2022070 >> 2022071

Preview

Coordinates	2022070.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H13 Cl N2 O2
Calculated formula	C5 H13 Cl N2 O2
SMILES	[Cl-].O=C([O-])[C@@H]([NH3+])CCC[NH3+]
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	9.948 ± 0.0002 Å
b	7.9637 ± 0.0002 Å
c	4.9826 ± 0.0001 Å
α	90°
β	83.13 ± 0.01°
γ	90°
Cell volume	391.902 ± 0.017 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0139
Residual factor for significantly intense reflections	0.0139
Weighted residual factors for significantly intense reflections	0.0304
Weighted residual factors for all reflections included in the refinement	0.0304
Goodness-of-fit parameter for all reflections included in the refinement	0.9514
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
250649 (current)	2020-04-10	cif/ Adding structures of 2022070 via cif-deposit CGI script.	2022070.cif