Crystallography Open Database

Information card for entry 7118348

Preview

Coordinates	7118348.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H70 Na3 O32 S3
Calculated formula	C38 H29 Na2.33333 O20 S3
SMILES	S(=O)(=O)([O-])c1cc2c(O)c(c1)Cc1c(O)c(cc(S(=O)(=O)[O-])c1)Cc1c(O)c(cc(S(=O)(=O)[O-])c1)Cc1c(O)c(cc(c1)c1ccc(cc1)C(C)(C)C)C2.[Na+].[Na+].[Na+].O.O.O.O.O.O.O
Title of publication	Attraction by repulsion: compounds with like charges undergo self-assembly in water that improves in high salt and persists in real biological fluids.
Authors of publication	Garnett, Graham A. E.; Daze, Kevin D.; Peña Diaz, Jorge A; Fagen, Noah; Shaurya, Alok; Ma, Manuel C. F.; Collins, Mary S.; Johnson, Darren W.; Zakharov, Lev N.; Hof, Fraser
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	13
Pages of publication	2768 - 2771
a	27.0902 ± 0.0013 Å
b	27.0902 ± 0.0013 Å
c	30.1891 ± 0.0016 Å
α	90°
β	90°
γ	120°
Cell volume	19186.9 ± 1.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	163
Hermann-Mauguin space group symbol	P -3 1 c
Hall space group symbol	-P 3 2c
Residual factor for all reflections	0.0989
Residual factor for significantly intense reflections	0.0794
Weighted residual factors for significantly intense reflections	0.2433
Weighted residual factors for all reflections included in the refinement	0.267
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
177642 (current)	2016-03-05	cif/ Updating files of 7118348 Original log message: Adding full bibliography for 7118348.cif.	7118348.cif
173537	2016-01-06	cif/ Adding structures of 7118348 via cif-deposit CGI script.	7118348.cif