Crystallography Open Database

Information card for entry 2021751

2021750 << 2021751 >> 2021752

Preview

Coordinates	2021751.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 F4 I2 N2
Calculated formula	C12 H12 F4 I2 N2
SMILES	c1(c(c(c(c(c1F)F)I)F)F)I.N12CCN(CC1)CC2
Title of publication	The many flavours of halogen bonds ‒ message from experimental electron density and Raman spectroscopy
Authors of publication	Wang, Ruimin; George, Janine; Potts, Shannon Kimberly; Kremer, Marius; Dronskowski, Richard; Englert, Ulli
Journal of publication	Acta Crystallographica Section C Structural Chemistry
Year of publication	2019
Journal volume	75
Journal issue	9
a	6.77971 ± 0.00009 Å
b	10.82624 ± 0.00017 Å
c	11.36217 ± 0.00017 Å
α	107.326 ± 0.0012°
β	92.9637 ± 0.0012°
γ	104.772 ± 0.0012°
Cell volume	762.42 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.027
Residual factor for significantly intense reflections	0.016
Weighted residual factors for all reflections included in the refinement	0.022
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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/2021751.html