Crystallography Open Database

Information card for entry 7119692

7119691 << 7119692 >> 7119693

Preview

Coordinates	7119692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 F6 N2 O4 S2
Calculated formula	C20 H14 F6 N2 O4 S2
SMILES	S(=O)(=O)(Nc1c(NS(=O)(=O)c2ccc(cc2)C(F)(F)F)cccc1)c1ccc(cc1)C(F)(F)F
Title of publication	Bis(sulfonamide) transmembrane carriers allow pH-gated inversion of ion selectivity.
Authors of publication	Roy, Arundhati; Biswas, Oindrila; Talukdar, Pinaki
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	21
Pages of publication	3122 - 3125
a	6.78 ± 0.005 Å
b	13.746 ± 0.011 Å
c	22.746 ± 0.019 Å
α	78.06 ± 0.02°
β	85.26 ± 0.02°
γ	88.54 ± 0.02°
Cell volume	2067 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2736
Residual factor for significantly intense reflections	0.0912
Weighted residual factors for significantly intense reflections	0.1769
Weighted residual factors for all reflections included in the refinement	0.2573
Goodness-of-fit parameter for all reflections included in the refinement	0.914
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
194984 (current)	2017-04-05	cif/ Updating files of 7119691, 7119692 Original log message: Adding full bibliography for 7119691--7119692.cif.	7119692.cif
192389	2017-02-21	cif/ Adding structures of 7119691, 7119692 via cif-deposit CGI script.	7119692.cif