Crystallography Open Database

Information card for entry 4107902

Preview

Coordinates	4107902.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ODI-tmo 1/1
Chemical name	1,2-DIIODOTETRAFLUOROBENZENE-1,4-THIOMORPHOLINE 1/1
Formula	C10 H9 F4 I2 N S
Calculated formula	C10 H9 F4 I2 N S
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	8.9245 ± 0.0002 Å
b	21.1954 ± 0.0003 Å
c	7.2904 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1379.04 ± 0.04 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.263
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.	4107902.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107902.cif
56227	2012-05-09	cif/ Adding structures of 4107902 via cif-deposit CGI script.	4107902.cif