Crystallography Open Database

Information card for entry 7113578

Preview

Coordinates	7113578.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis(Beta-cyclodextrin) bis(4-hydroxybenzoic acid methyl ester) clathrate hydrate (triclinic form)
Chemical name	bis(Beta-cyclodextrin) bis(4-hydroxybenzoic acid methyl ester) clathrate hydrate (triclinic form)
Formula	C100 H212 O104
Calculated formula	C100 H150 O101.8
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	18.0187 ± 0.0003 Å
b	15.3431 ± 0.0004 Å
c	15.414 ± 0.0003 Å
α	103.464 ± 0.001°
β	113.122 ± 0.001°
γ	99.254 ± 0.001°
Cell volume	3656.65 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1017
Residual factor for significantly intense reflections	0.0937
Weighted residual factors for significantly intense reflections	0.2582
Weighted residual factors for all reflections included in the refinement	0.2673
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
180249 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/35.	7113578.cif
115140	2014-06-02	cif/ Adding structures of 7113578, 7113579 via cif-deposit CGI script.	7113578.cif