Crystallography Open Database

Information card for entry 1567234

Preview

Coordinates	1567234.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 O4 S
Calculated formula	C17 H18 O4 S
SMILES	S(=O)(=O)(O[C@@H]1[C@H](O)c2ccccc2CC1)c1ccc(C)cc1
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	5.7898 ± 0.0003 Å
b	8.4887 ± 0.0005 Å
c	15.9793 ± 0.0009 Å
α	90°
β	92.849 ± 0.001°
γ	90°
Cell volume	784.38 ± 0.08 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0543
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	0.926
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.	1567234.cif