Crystallography Open Database

Information card for entry 7241821

Preview

Coordinates	7241821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H79 N2 O36.5
Calculated formula	C69 H67.11 N2 O36.5
Title of publication	Unveiling the structural features of the host‒guest complexes of carboxylated pillar[5]arene with viologen derivatives
Authors of publication	Butkiewicz, Helena; Kosiorek, Sandra; Sashuk, Volodymyr; Danylyuk, Oksana
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	5
Pages of publication	1075 - 1082
a	21.8515 ± 0.0014 Å
b	12.375 ± 0.0006 Å
c	27.435 ± 0.002 Å
α	90°
β	112.883 ± 0.009°
γ	90°
Cell volume	6834.9 ± 0.9 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1278
Residual factor for significantly intense reflections	0.0716
Weighted residual factors for significantly intense reflections	0.1803
Weighted residual factors for all reflections included in the refinement	0.2038
Goodness-of-fit parameter for all reflections included in the refinement	0.881
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
262569 (current)	2021-03-05	cif/ Updating files of 7241819, 7241820, 7241821, 7241822 Original log message: Adding full bibliography for 7241819--7241822.cif.	7241821.cif
259858	2020-12-13	cif/ Adding structures of 7241819, 7241820, 7241821, 7241822 via cif-deposit CGI script.	7241821.cif