Crystallography Open Database

Information card for entry 1544369

Preview

Coordinates	1544369.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H72 Br2 F48 I6 K2 N4 O12
Calculated formula	C59.964 H72 Br2 F48 I6 K2 N4 O12
Title of publication	Halogen bonded Borromean networks by design: topology invariance and metric tuning in a library of multi-component systems
Authors of publication	Kumar, Vijith; Pilati, Tullio; Terraneo, Giancarlo; Meyer, Franck; Metrangolo, Pierangelo; Resnati, Giuseppe
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	3
Pages of publication	1801
a	11.727 ± 0.002 Å
b	11.727 Å
c	20.29 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	2416.5 ± 0.5 Å³
Cell temperature	127 ± 2 K
Ambient diffraction temperature	127 ± 2 K
Number of distinct elements	8
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.0903
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
193741 (current)	2017-03-05	cif/ Updating files of 1544369 Original log message: Adding full bibliography for 1544369.cif.	1544369.cif
187605	2016-10-27	cif/ Adding structures of 1544369 via cif-deposit CGI script.	1544369.cif