Crystallography Open Database

Information card for entry 1542546

Preview

Coordinates	1542546.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Cu(SAr)2][Na(12-crown-4)2]
Chemical name	[Cu(SAr)2][Na(12-crown-4)2]
Formula	C32 H50 Cu Na O8 S2
Calculated formula	C32 H50 Cu Na O8 S2
SMILES	[Cu](Sc1c(cccc1C)C)Sc1c(cccc1C)C.[Na]123456([O]7CC[O]2CC[O]6CC[O]3CC7)[O]2CC[O]1CC[O]4CC[O]5CC2
Title of publication	A mechanistic investigation of the photoinduced, copper-mediated cross-coupling of an aryl thiol with an aryl halide.
Authors of publication	Johnson, Miles W.; Hannoun, Kareem I.; Tan, Yichen; Fu, Gregory C.; Peters, Jonas C.
Journal of publication	Chemical science
Year of publication	2016
Journal volume	7
Journal issue	7
Pages of publication	4091 - 4100
a	10.5883 ± 0.0014 Å
b	21.967 ± 0.002 Å
c	14.4286 ± 0.0016 Å
α	90°
β	95.682 ± 0.006°
γ	90°
Cell volume	3339.5 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1503
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
190061 (current)	2017-01-09	cif/ Updating files of 1542546 Original log message: Adding full bibliography for 1542546.cif.	1542546.cif
185115	2016-08-07	cif/ Updating files of 1542546 Original log message: Adding full bibliography for 1542546.cif.	1542546.cif
176894	2016-02-25	cif/ Adding structures of 1542546 via cif-deposit CGI script.	1542546.cif