Crystallography Open Database

Information card for entry 7207730

7207729 << 7207730 >> 7207731

Preview

Coordinates	7207730.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H12 I2 N2
Calculated formula	C8 H12 I2 N2
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	6.5418 ± 0.0002 Å
b	8.2834 ± 0.0003 Å
c	10.337 ± 0.0003 Å
α	90°
β	101.233 ± 0.002°
γ	90°
Cell volume	549.41 ± 0.03 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0268
Residual factor for significantly intense reflections	0.0184
Weighted residual factors for significantly intense reflections	0.039
Weighted residual factors for all reflections included in the refinement	0.0433
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
180408 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/77.	7207730.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207730.cif
55907	2012-05-08	cif/ Adding structures of 7207728, 7207729, 7207730, 7207731 via cif-deposit CGI script.	7207730.cif