Crystallography Open Database

Information card for entry 4508670

Preview

Coordinates	4508670.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H5 I
Calculated formula	C6 H5 I
SMILES	Ic1ccccc1
Title of publication	Substitution Effect on Crystal Packings of Iodobenzonitriles and Iodophenols
Authors of publication	Merz, Klaus
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	7
Pages of publication	1615
a	15.27 ± 0.008 Å
b	11.071 ± 0.006 Å
c	7.703 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1302.2 ± 1.2 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0805
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1666
Weighted residual factors for all reflections included in the refinement	0.1747
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
179622 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/86.	4508670.cif
96841	2014-01-29	cif/ Adding structures of 4508670, 4508671, 4508672, 4508673 via cif-deposit CGI script.	4508670.cif