Crystallography Open Database

Information card for entry 4501850

Preview

Coordinates	4501850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H30 F3 I3 N6
Calculated formula	C27 H30 F3 I3 N6
SMILES	c1(c(F)c(c(c(c1F)I)F)I)I.c1cc(N(C)C)ccn1.c1nccc(N(C)C)c1.c1nccc(N(C)C)c1
Title of publication	Experimental and Theoretical Study of Halogen-Bonded Complexes of DMAP with Di- and Triiodofluorobenzenes. A Complex with a Very Short N···I Halogen Bond
Authors of publication	Roper, Laila C.; Präsang, Carsten; Kozhevnikov, Valery N.; Whitwood, Adrian C.; Karadakov, Peter B.; Bruce, Duncan W.
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	8
Pages of publication	3710
a	7.2752 ± 0.0004 Å
b	25.5175 ± 0.0012 Å
c	8.6962 ± 0.0004 Å
α	90°
β	102.921 ± 0.001°
γ	90°
Cell volume	1573.53 ± 0.14 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0321
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0521
Weighted residual factors for all reflections included in the refinement	0.0557
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
179549 (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 4/50/18.	4501850.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501850.cif
36135	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501847, 4501848, 4501849, 4501850, 4501851 via cif-deposit CGI script.	4501850.cif