Crystallography Open Database

Information card for entry 7231768

Preview

Coordinates	7231768.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cucurbit[6]uril/(-)-ephedrine complex
Formula	C56 H85 Cl2 N26 O22.6
Calculated formula	C56 H80 Cl2 N26 O22.621
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	12.4801 ± 0.0001 Å
b	23.2176 ± 0.0002 Å
c	23.4275 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	6788.3 ± 0.12 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0652
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1211
Weighted residual factors for all reflections included in the refinement	0.1284
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
229039 (current)	2019-11-17	cif/ Updating files of 7231768, 7231769, 7231770, 7231771 Original log message: Adding full bibliography for 7231768--7231771.cif.	7231768.cif
211814	2018-11-07	cif/ Adding structures of 7231768, 7231769, 7231770, 7231771 via cif-deposit CGI script.	7231768.cif