Crystallography Open Database

Information card for entry 7113579

Preview

Coordinates	7113579.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis(beta-cyclodextrin) bis(4-hydroxybenzoic acid methyl ester) clathrate hydrate (monoclinic form)
Chemical name	bis(beta-cyclodextrin) bis(4-hydroxybenzoic acid methyl ester) clathrate hydrate (monoclinic form)
Formula	C50 H92.4 O45.2
Calculated formula	C50 H74 O44.779
Title of publication	Crystallization of two forms of a cyclodextrin inclusion complex containing a common organic guest
Authors of publication	Caira, Mino R.; de Vries, Elise J. C.; Nassimbeni, Luigi R.
Journal of publication	Chemical Communications
Year of publication	2003
Journal issue	16
Pages of publication	2058
a	18.8632 ± 0.0004 Å
b	24.4542 ± 0.0005 Å
c	15.5942 ± 0.0005 Å
α	90°
β	110.668 ± 0.001°
γ	90°
Cell volume	6730.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.129
Residual factor for significantly intense reflections	0.1002
Weighted residual factors for significantly intense reflections	0.2532
Weighted residual factors for all reflections included in the refinement	0.2854
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113579.cif
115140	2014-06-02	cif/ Adding structures of 7113578, 7113579 via cif-deposit CGI script.	7113579.cif