Crystallography Open Database

Information card for entry 2022027

2022026 << 2022027 >> 2022028

Preview

Coordinates	2022027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H18 Cl2 N2 O4
Calculated formula	C6 H18 Cl2 N2 O4
SMILES	[Cl-].[Cl-].OC(=O)[C@@H]([NH3+])CC[C@@H](O)C[NH3+].O
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	5.4491 ± 0.0003 Å
b	7.3962 ± 0.0004 Å
c	8.1337 ± 0.0004 Å
α	79.382 ± 0.004°
β	73.191 ± 0.005°
γ	69.544 ± 0.005°
Cell volume	292.75 ± 0.03 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0175
Residual factor for significantly intense reflections	0.0172
Weighted residual factors for significantly intense reflections	0.0407
Weighted residual factors for all reflections included in the refinement	0.0408
Goodness-of-fit parameter for all reflections included in the refinement	1.0353
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
250606 (current)	2020-04-10	cif/ Adding structures of 2022027 via cif-deposit CGI script.	2022027.cif