Crystallography Open Database

Information card for entry 1550019

Preview

Coordinates	1550019.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	A4
Formula	C38 H23 N3 O26 S8
Calculated formula	C38 H22 N3 O26 S8
SMILES	S1Sc2c(C(=O)[O-])cc(SSc3c(C(=O)[O-])cc(SSc4cc(C(=O)[O-])c(SSc5c(cc1c(C(=O)[O-])c5)C(=O)[O-])cc4C(=O)[O-])c(C(=O)[O-])c3)c(C(=O)[O-])c2.O=C(N)C(=[NH2+])CCCCN.O.O.O.O.O.O.O.O.O
Title of publication	Wetting the lock and key enthalpically favours polyelectrolytes binding
Authors of publication	Jeamet, Emeric; Septavaux, Jean; Héloin, Alexandre; Donnier-Maréchal, Marion; Dumartin, Melissa; OURRI, Benjamin; Mandal, Pradeep Kumar; Huc, Ivan; Bignon, Emmanuelle; Dumont, Elise; Morell, Christophe; Francoia, Jean-Patrick; PERRET, Florent; Vial, Laurent; Leclaire, Julien
Journal of publication	Chemical Science
Year of publication	2018
a	11.0583 ± 0.0001 Å
b	10.7138 ± 0.0001 Å
c	21.6433 ± 0.0003 Å
α	90°
β	91.862 ± 0.001°
γ	90°
Cell volume	2562.87 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0655
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1758
Weighted residual factors for all reflections included in the refinement	0.1818
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
211351 (current)	2018-10-09	cif/ Adding structures of 1550019 via cif-deposit CGI script.	1550019.cif