Crystallography Open Database

Information card for entry 4511076

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Structure parameters

Formula	C13 H11 F4 I N2
Calculated formula	C13 H11 F4 I N2
SMILES	c1(c(c(cc(c1F)F)F)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	12.2811 ± 0.0008 Å
b	9.7381 ± 0.0007 Å
c	11.4959 ± 0.0008 Å
α	90°
β	93.78 ± 0.001°
γ	90°
Cell volume	1371.86 ± 0.16 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0345
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0597
Weighted residual factors for all reflections included in the refinement	0.0618
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4511076.cif
179657	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.	4511076.cif
114684	2014-05-29	cif/ Adding structures of 4511070, 4511071, 4511072, 4511073, 4511074, 4511075, 4511076, 4511077 via cif-deposit CGI script.	4511076.cif