Crystallography Open Database

Information card for entry 7116074

Preview

Coordinates	7116074.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H113 I0.8 O9 S8
Calculated formula	C88 H111.6 I0.8 O9 S8
Title of publication	Diffusion of vaporous guests into a seemingly non-porous organic crystal
Authors of publication	Simon A. Herbert; Agnieszka Janiak; Praveen K. Thallapally; Jerry L. Atwood; Leonard J. Barbour
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15509
a	19.523 ± 0.002 Å
b	19.523 ± 0.002 Å
c	11.9511 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	4555.1 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	113
Hermann-Mauguin space group symbol	P -4 21 m
Hall space group symbol	P -4 2ab
Residual factor for all reflections	0.0725
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1718
Weighted residual factors for all reflections included in the refinement	0.1841
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7116074.cif
128999	2014-12-22	cif/ Adding structures of 7116071, 7116072, 7116073, 7116074 via cif-deposit CGI script.	7116074.cif