Crystallography Open Database

Information card for entry 1517271

Preview

Coordinates	1517271.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C371 H328 B16 Co8 F64 N72 O26
Calculated formula	C371 H315 B8 Co8 F32 N72 O26
Title of publication	pH-dependent binding of guests in the cavity of a polyhedral coordination cage: reversible uptake and release of drug molecules
Authors of publication	Cullen, William; Turega, Simon; Hunter, Christopher A.; Ward, Michael D.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	1
Pages of publication	625
a	27.3936 ± 0.0007 Å
b	39.1227 ± 0.001 Å
c	41.964 ± 0.003 Å
α	90°
β	107.152 ± 0.008°
γ	90°
Cell volume	42973 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.226
Residual factor for significantly intense reflections	0.163
Weighted residual factors for significantly intense reflections	0.4367
Weighted residual factors for all reflections included in the refinement	0.4692
Goodness-of-fit parameter for all reflections included in the refinement	1.437
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517271.cif
130967	2015-02-04	cif/ Updating files of 1517271 Original log message: Adding full bibliography for 1517271.cif.	1517271.cif
121047	2014-08-01	cif/ Adding structures of 1517271 via cif-deposit CGI script.	1517271.cif