Crystallography Open Database

Information card for entry 1543097

Preview

Coordinates	1543097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H96 N6 O10 S
Calculated formula	C56 H96 N6 O10 S
SMILES	S(=O)(=O)([O-])[O-].O=C1C(=O)C2=C1NCc1cccc(CNC3=C(NCc4cccc(CN2)c4)C(=O)C3=O)c1.O.O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
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	20.3065 ± 0.0019 Å
b	12.0238 ± 0.001 Å
c	25.441 ± 0.002 Å
α	90°
β	110.374 ± 0.005°
γ	90°
Cell volume	5823.1 ± 0.9 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0654
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.184
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1543097.cif
182054	2016-04-13	cif/ Adding structures of 1543095, 1543096, 1543097, 1543098 via cif-deposit CGI script.	1543097.cif