Crystallography Open Database

Information card for entry 7231769

Preview

Coordinates	7231769.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cucurbit[6]uril/(±)-synephrine complex
Formula	C54 H92 Cl2 N26 O30
Calculated formula	C54 H72 Cl2 N26 O30
Title of publication	Host‒guest complexes of cucurbit[6]uril with phenethylamine-type stimulants
Authors of publication	Danylyuk, Oksana
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	47
Pages of publication	7642
a	14.3239 ± 0.0007 Å
b	20.8368 ± 0.0007 Å
c	12.9299 ± 0.0006 Å
α	90°
β	108.378 ± 0.005°
γ	90°
Cell volume	3662.3 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0723
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1907
Weighted residual factors for all reflections included in the refinement	0.1933
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
229039 (current)	2019-11-17	cif/ Updating files of 7231768, 7231769, 7231770, 7231771 Original log message: Adding full bibliography for 7231768--7231771.cif.	7231769.cif
211814	2018-11-07	cif/ Adding structures of 7231768, 7231769, 7231770, 7231771 via cif-deposit CGI script.	7231769.cif