Crystallography Open Database

Information card for entry 4107901

Preview

Coordinates	4107901.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(1,4-tfib).(pipe)2
Chemical name	1,4-diiodotetrafluorobenzene-piperidine 1/2
Formula	C16 H22 F4 I2 N2
Calculated formula	C16 H22 F4 I2 N2
SMILES	c1(c(I)c(c(c(c1F)I)F)F)F.C1CCCCN1.C1CCCCN1
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	5.2892 ± 0.0001 Å
b	6.0639 ± 0.0001 Å
c	15.3113 ± 0.0003 Å
α	99.382 ± 0.001°
β	95.93 ± 0.001°
γ	99.454 ± 0.001°
Cell volume	473.643 ± 0.015 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.213
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.	4107901.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107901.cif
56226	2012-05-09	cif/ Adding structures of 4107901 via cif-deposit CGI script.	4107901.cif