Crystallography Open Database

Information card for entry 7211366

Preview

Coordinates	7211366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H38 F8 I6 N8 O2
Calculated formula	C32 H38 F7.998 I6 N8 O2
Title of publication	Short, strong halogen bonding in co-crystals of pyridyl bis-urea macrocycles and iodoperfluorocarbons
Authors of publication	Geer, Michael F.; Mazzuca, James; Smith, Mark D.; Shimizu, Linda S.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	46
Pages of publication	9923
a	8.3319 ± 0.0015 Å
b	11.289 ± 0.002 Å
c	13.162 ± 0.002 Å
α	84.68 ± 0.004°
β	80.485 ± 0.004°
γ	74.665 ± 0.004°
Cell volume	1175.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0701
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
180444 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/13.	7211366.cif
91446	2013-12-13	cif/ Adding structures of 7211364, 7211365, 7211366 via cif-deposit CGI script.	7211366.cif