Crystallography Open Database

Information card for entry 1514509

Preview

Coordinates	1514509.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C368 H360 B16 Co8 F64 N72 O40
Calculated formula	C368 H344 B12 Co8 F48 N72 O40
Title of publication	Quantification of solvent effects on molecular recognition in polyhedral coordination cage hosts
Authors of publication	Whitehead, Martina; Turega, Simon; Stephenson, Andrew; Hunter, Christopher A.; Ward, Michael D.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	7
Pages of publication	2744
a	27.658 ± 0.01 Å
b	39.485 ± 0.013 Å
c	42.581 ± 0.015 Å
α	90°
β	106.741 ± 0.005°
γ	90°
Cell volume	44531 ± 3 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	0.2161
Residual factor for significantly intense reflections	0.1761
Weighted residual factors for significantly intense reflections	0.4464
Weighted residual factors for all reflections included in the refinement	0.477
Goodness-of-fit parameter for all reflections included in the refinement	1.645
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
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.	1514509.cif
110165	2014-04-18	cif/ Adding structures of 1514509 via cif-deposit CGI script.	1514509.cif