Crystallography Open Database

Information card for entry 7207731

7207730 << 7207731 >> 7207732

Preview

Coordinates	7207731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H12 I4 N4
Calculated formula	C8 H12 I4 N4
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	15.9274 ± 0.0007 Å
b	11.0145 ± 0.0004 Å
c	8.7574 ± 0.0004 Å
α	90°
β	92.8 ± 0.002°
γ	90°
Cell volume	1534.5 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0632
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.191
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7207731.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207731.cif
55907	2012-05-08	cif/ Adding structures of 7207728, 7207729, 7207730, 7207731 via cif-deposit CGI script.	7207731.cif