Crystallography Open Database

Information card for entry 1542536

Preview

Coordinates	1542536.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 F6 N4 O6 S2 Zn
Calculated formula	C22 H16 F6 N4 O6 S2 Zn
SMILES	[Zn]12(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)([n]3ccccc3c3[n]1cccc3)[n]1ccccc1c1[n]2cccc1
Title of publication	Homogeneous and silica-supported zinc complexes for the synthesis of propylene carbonate from propane-1,2-diol and carbon dioxide
Authors of publication	Comerford, James W.; Hart, Sam J.; North, Michael; Whitwood, Adrian C.
Journal of publication	Catal. Sci. Technol.
Year of publication	2016
Journal volume	6
Journal issue	13
Pages of publication	4824
a	9.92044 ± 0.00014 Å
b	14.02733 ± 0.00018 Å
c	18.6185 ± 0.0003 Å
α	90°
β	101.515 ± 0.0013°
γ	90°
Cell volume	2538.75 ± 0.06 Å³
Cell temperature	110.05 ± 0.1 K
Ambient diffraction temperature	110.05 ± 0.1 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.032
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
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
185085 (current)	2016-08-07	cif/ Updating files of 1542536, 1542537, 1542538 Original log message: Adding full bibliography for 1542536--1542538.cif.	1542536.cif
176842	2016-02-24	cif/ Adding structures of 1542536, 1542537, 1542538 via cif-deposit CGI script.	1542536.cif