Crystallography Open Database

Information card for entry 7231771

Preview

Coordinates	7231771.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H73.4 Cl3 Mg N25 O26.7
Calculated formula	C44 H48 Cl3 Mg N25 O26.7
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	12.6334 ± 0.0003 Å
b	16.0589 ± 0.0004 Å
c	30.9023 ± 0.0008 Å
α	90°
β	99.95 ± 0.003°
γ	90°
Cell volume	6175.1 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
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	0.153
Residual factor for significantly intense reflections	0.114
Weighted residual factors for significantly intense reflections	0.3056
Weighted residual factors for all reflections included in the refinement	0.333
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	7231771.cif
211814	2018-11-07	cif/ Adding structures of 7231768, 7231769, 7231770, 7231771 via cif-deposit CGI script.	7231771.cif