Crystallography Open Database

Information card for entry 1560082

Preview

Coordinates	1560082.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H63 N5 O4
Calculated formula	C56 H63 N5 O4
Title of publication	A photoswitchable strapped calix[4]pyrrole receptor: highly effective chloride binding and release
Authors of publication	Villarón, David; Siegler, Maxime A.; Wezenberg, Sander J.
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	9
Pages of publication	3188 - 3193
a	14.7734 ± 0.0002 Å
b	17.4936 ± 0.0003 Å
c	18.6427 ± 0.0003 Å
α	90°
β	90.2338 ± 0.0013°
γ	90°
Cell volume	4817.98 ± 0.13 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
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	0.0483
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1089
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
263698 (current)	2021-04-05	cif/ Updating files of 1560082 Original log message: Adding full bibliography for 1560082.cif.	1560082.cif
260926	2021-01-14	cif/ Adding structures of 1560082 via cif-deposit CGI script.	1560082.cif