Crystallography Open Database

Information card for entry 1543098

Preview

Coordinates	1543098.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H48 N4 O14
Calculated formula	C40 H48 N4 O14
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	6.0434 ± 0.0003 Å
b	8.9035 ± 0.0005 Å
c	20.1417 ± 0.001 Å
α	101.174 ± 0.005°
β	91.268 ± 0.004°
γ	107.342 ± 0.005°
Cell volume	1011.2 ± 0.1 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1039
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.176
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	1543098.cif
182054	2016-04-13	cif/ Adding structures of 1543095, 1543096, 1543097, 1543098 via cif-deposit CGI script.	1543098.cif