Crystallography Open Database

Information card for entry 7242550

Preview

Coordinates	7242550.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H57 Cl3 N4 S2
Calculated formula	C36 H57 Cl3 N4 S2
SMILES	c12c(cc(cc1c1cc(cc(c1[nH]2)NC(=S)CCC)Cl)Cl)NC(=S)CCC.C(CCC)[N+](CCCC)(CCCC)CCCC.[Cl-]
Title of publication	Transmembrane anion transport promoted by thioamides
Authors of publication	Pomorski, Robert; García-Valverde, María; Quesada, Roberto; Chmielewski, Michał J.
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	20
Pages of publication	12249 - 12253
a	12.06169 ± 0.00012 Å
b	15.09891 ± 0.00015 Å
c	21.2481 ± 0.0002 Å
α	90°
β	99.4856 ± 0.001°
γ	90°
Cell volume	3816.76 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0457
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1228
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
263387 (current)	2021-03-27	cif/ Adding structures of 7242550 via cif-deposit CGI script.	7242550.cif