Crystallography Open Database

Information card for entry 4511073

Preview

Coordinates	4511073.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 F2 I N2
Calculated formula	C13 H13 F2 I N2
SMILES	c1(c(ccc(c1)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	11.7853 ± 0.0008 Å
b	7.4274 ± 0.0005 Å
c	15.4031 ± 0.001 Å
α	90°
β	102.438 ± 0.001°
γ	90°
Cell volume	1316.65 ± 0.15 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0218
Residual factor for significantly intense reflections	0.0197
Weighted residual factors for significantly intense reflections	0.0453
Weighted residual factors for all reflections included in the refinement	0.0461
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4511073.html