Crystallography Open Database

Information card for entry 7117760

Preview

Coordinates	7117760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H88 Cl2 F36 N13 O2 S6
Calculated formula	C88 H87 Cl2 F36 N13 O2 S6
Title of publication	Sterically geared tris-thioureas; transmembrane chloride transporters with unusual activity and accessibility
Authors of publication	Hennie Valkenier; Christopher M. Dias; Kathryn L. Porter Goff; Ondrej Jurcek; Rakesh Puttreddy; Kari Rissanen; Anthony P. Davis
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	14235
a	20.3759 ± 0.0013 Å
b	35.024 ± 0.004 Å
c	16.9047 ± 0.001 Å
α	90°
β	98.951 ± 0.006°
γ	90°
Cell volume	11917 ± 1.7 Å³
Cell temperature	123 ± 0.1 K
Ambient diffraction temperature	123 ± 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	0.1993
Residual factor for significantly intense reflections	0.1378
Weighted residual factors for significantly intense reflections	0.3462
Weighted residual factors for all reflections included in the refinement	0.4106
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
153940 (current)	2015-09-04	cif/ Adding structures of 7117760 via cif-deposit CGI script.	7117760.cif