Crystallography Open Database

Information card for entry 7207729

7207728 << 7207729 >> 7207730

Preview

Coordinates	7207729.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H4 I2 N2
Calculated formula	C6 H4 I2 N2
SMILES	C(#CI)I.n1ccncc1
Title of publication	Diiodoacetylene: compact, strong ditopic halogen bond donor
Authors of publication	Perkins, Catherine; Libri, Stefano; Adams, Harry; Brammer, Lee
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	9
Pages of publication	3033
a	4.2383 ± 0.0006 Å
b	7.3655 ± 0.001 Å
c	7.8486 ± 0.001 Å
α	113.047 ± 0.004°
β	99.614 ± 0.004°
γ	93.365 ± 0.004°
Cell volume	220.2 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0408
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	1.234
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/7207729.html