Crystallography Open Database

Information card for entry 1567232

Preview

Coordinates	1567232.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-[(RS)-(2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranosyl)sulfinyl]propanenitrile
Formula	C17 H23 N O10 S
Calculated formula	C17 H23 N O10 S
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	8.0982 ± 0.001 Å
b	15.8199 ± 0.0014 Å
c	16.351 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2094.8 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0529
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	1567232.cif