Crystallography Open Database

Information card for entry 4107900

Preview

Coordinates	4107900.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(1,4-tfib).(tmo)2
Chemical name	1,4-diiodotetrafluorobenzene-1,4-thiomorpholine 1/2
Formula	C14 H18 F4 I2 N2 S2
Calculated formula	C14 H18 F4 I2 N2 S2
SMILES	c1(I)c(c(c(c(c1F)F)I)F)F.C1CNCCS1.C1CNCCS1
Title of publication	A Stepwise Mechanism for the Mechanochemical Synthesis of Halogen-Bonded Cocrystal Architectures
Authors of publication	Dominik Cinčić; Tomislav Friščić; William Jones
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	7524 - 7525
a	5.2314 ± 0.0001 Å
b	6.1085 ± 0.0001 Å
c	15.3239 ± 0.0003 Å
α	100.209 ± 0.001°
β	96.185 ± 0.001°
γ	99.371 ± 0.001°
Cell volume	470.778 ± 0.015 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0325
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0837
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
178825 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/79.	4107900.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107900.cif
56225	2012-05-09	cif/ Adding structures of 4107900 via cif-deposit CGI script.	4107900.cif