Crystallography Open Database

Information card for entry 7118277

Preview

Coordinates	7118277.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H187 O100
Calculated formula	C90 H187 O100
Title of publication	Discovery of a non classic host guest complexation mode in a β-cyclodextrin/propionic acid model.
Authors of publication	Rutenberg, R.; Leitus, G.; Fallik, E.; Poverenov, E.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	12
Pages of publication	2565 - 2568
a	15.517 ± 0.003 Å
b	9.825 ± 0.002 Å
c	21.953 ± 0.004 Å
α	90°
β	90.05 ± 0.03°
γ	90°
Cell volume	3346.8 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0729
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1716
Weighted residual factors for all reflections included in the refinement	0.1768
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
175875 (current)	2016-02-04	cif/ Updating files of 7118277 Original log message: Adding full bibliography for 7118277.cif.	7118277.cif
173486	2016-01-05	cif/ Adding structures of 7118277 via cif-deposit CGI script.	7118277.cif