Crystallography Open Database

Information card for entry 7119691

7119690 << 7119691 >> 7119692

Preview

Coordinates	7119691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 Br2 N2 O4 S2
Calculated formula	C18 H14 Br2 N2 O4 S2
SMILES	Brc1ccc(S(=O)(=O)Nc2c(NS(=O)(=O)c3ccc(Br)cc3)cccc2)cc1
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	24.178 ± 0.002 Å
b	6.638 ± 0.0006 Å
c	24.262 ± 0.002 Å
α	90°
β	99.235 ± 0.005°
γ	90°
Cell volume	3843.4 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	0.804
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.	7119691.cif
192389	2017-02-21	cif/ Adding structures of 7119691, 7119692 via cif-deposit CGI script.	7119691.cif