Crystallography Open Database

Information card for entry 4502869

Preview

Coordinates	4502869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 Cl2 F4 I2 N2
Calculated formula	C13 H14 Cl2 F4 I2 N2
SMILES	c1(c(c(c(c(c1F)F)F)F)I)I.C([N+]12CCN(CC1)CC2)Cl.[Cl-]
Title of publication	Exploitation of the Menshutkin Reaction for the Controlled Assembly of Halogen Bonded Architectures Incorporating 1,2-Diiodotetrafluorobenzene and 1,3,5-Triiodotrifluorobenzene
Authors of publication	Pfrunder, Michael C.; Micallef, Aaron S.; Rintoul, Llewellyn; Arnold, Dennis P.; Davy, Karl J. P.; McMurtrie, John
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	2
Pages of publication	714
a	12.3666 ± 0.0004 Å
b	12.5432 ± 0.0004 Å
c	14.0845 ± 0.0004 Å
α	83.083 ± 0.002°
β	72.525 ± 0.003°
γ	60.817 ± 0.003°
Cell volume	1818.51 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0389
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0402
Weighted residual factors for all reflections included in the refinement	0.0415
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
179559 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/28.	4502869.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502869.cif
37773	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4502869 via cif-deposit CGI script.	4502869.cif