Crystallography Open Database

Information card for entry 1515996

Preview

Coordinates	1515996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H72 N12
Calculated formula	C66 H72 N12
Title of publication	Predicted crystal energy landscapes of porous organic cages
Authors of publication	Pyzer-Knapp, Edward O.; Thompson, Hugh P. G.; Schiffmann, Florian; Jelfs, Kim E.; Chong, Samantha Y.; Little, Marc A.; Cooper, Andrew I.; Day, Graeme M.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	6
Pages of publication	2235
a	24.242 ± 0.009 Å
b	24.242 ± 0.009 Å
c	24.242 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	14246 ± 9 Å³
Cell temperature	350 K
Ambient diffraction temperature	350 K
Number of distinct elements	3
Space group number	210
Hermann-Mauguin space group symbol	F 41 3 2
Hall space group symbol	F 4d 2 3
Residual factor for all reflections	0.127
Residual factor for significantly intense reflections	0.1146
Weighted residual factors for significantly intense reflections	0.2692
Weighted residual factors for all reflections included in the refinement	0.2904
Goodness-of-fit parameter for all reflections included in the refinement	1.338
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1515996.cif
113046	2014-05-08	cif/ Adding structures of 1515996 via cif-deposit CGI script.	1515996.cif