Crystallography Open Database

Information card for entry 1543096

Preview

Coordinates	1543096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 N4 O6 S2
Calculated formula	C28 H32 N4 O6 S2
SMILES	S(=O)(C)C.S(=O)(C)C.O=C1C2=C(NCc3ccc(cc3)CNC3=C(NCc4ccc(cc4)CN2)C(=O)C3=O)C1=O
Title of publication	Macrocyclic squaramides: anion receptors with high sulfate binding affinity and selectivity in aqueous media
Authors of publication	Qin, Lei; Hartley, Anna; Turner, Peter; Elmes, Robert B. P.; Jolliffe, Katrina A.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	7
Pages of publication	4563
a	8.4511 ± 0.0002 Å
b	8.5911 ± 0.0002 Å
c	10.8922 ± 0.0002 Å
α	73.717 ± 0.002°
β	84.157 ± 0.002°
γ	69.545 ± 0.002°
Cell volume	711.23 ± 0.03 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0365
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.308
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185108 (current)	2016-08-07	cif/ Updating files of 1543095, 1543096, 1543097, 1543098 Original log message: Adding full bibliography for 1543095--1543098.cif.	1543096.cif
182054	2016-04-13	cif/ Adding structures of 1543095, 1543096, 1543097, 1543098 via cif-deposit CGI script.	1543096.cif