Crystallography Open Database

Information card for entry 1567231

Preview

Coordinates	1567231.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ala-gly-gly HCl
Chemical name	alanyl-glycyl-glycine hydrochloride
Formula	C7 H14 Cl N3 O4
Calculated formula	C7 H14 Cl N3 O4
SMILES	O=C(NCC(=O)NCC(=O)O)[C@@H]([NH3+])C.[Cl-]
Title of publication	Adaptive coordination assemblies based on a flexible tetraazacyclododecane ligand for promoting carbon dioxide fixation
Authors of publication	Li, Shao-Chuan; Liu, Caiping; chen, qihui; Jiang, Feilong; Yuan, Daqiang; Sun, Qing-Fu; Hong, Maochun
Journal of publication	Chemical Science
Year of publication	2022
a	5.2258 ± 0.0005 Å
b	8.7007 ± 0.0009 Å
c	22.97 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1044.4 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.053
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
276577 (current)	2022-07-06	cif/ Adding structures of 1567231, 1567232, 1567233, 1567234, 1567235, 1567236, 1567237, 1567238, 1567239, 1567240 via cif-deposit CGI script.	1567231.cif