Crystallography Open Database

Information card for entry 4511071

Preview

Coordinates	4511071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 F I N2
Calculated formula	C13 H14 F I N2
SMILES	c1(ccc(cc1)F)I.c1cc(ccn1)N(C)C
Title of publication	Halogen-Bonded Cocrystals of 4-(N,N-Dimethylamino)pyridine with Fluorinated Iodobenzenes
Authors of publication	Präsang, Carsten; Whitwood, Adrian C.; Bruce, Duncan W.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	12
Pages of publication	5319
a	7.4705 ± 0.0006 Å
b	9.3362 ± 0.0008 Å
c	9.9254 ± 0.0008 Å
α	74.868 ± 0.002°
β	84.318 ± 0.002°
γ	79.366 ± 0.002°
Cell volume	655.84 ± 0.09 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0219
Residual factor for significantly intense reflections	0.0204
Weighted residual factors for significantly intense reflections	0.0489
Weighted residual factors for all reflections included in the refinement	0.0495
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
179657 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/10.	4511071.cif
114684	2014-05-29	cif/ Adding structures of 4511070, 4511071, 4511072, 4511073, 4511074, 4511075, 4511076, 4511077 via cif-deposit CGI script.	4511071.cif