Crystallography Open Database

Information card for entry 7231770

Preview

Coordinates	7231770.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cucurbit[6]uril/(±)-octopamine complex
Formula	C44 H72.67 Cl N25 O26.33
Calculated formula	C44 H48 Cl N25 O26.3333
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	50.127 ± 0.009 Å
b	50.127 ± 0.009 Å
c	12.4583 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	27110 ± 7 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.2244
Residual factor for significantly intense reflections	0.1243
Weighted residual factors for significantly intense reflections	0.2721
Weighted residual factors for all reflections included in the refinement	0.3121
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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.	7231770.cif
211814	2018-11-07	cif/ Adding structures of 7231768, 7231769, 7231770, 7231771 via cif-deposit CGI script.	7231770.cif