Crystallography Open Database

Information card for entry 4508671

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Structure parameters

Formula	C7 H4 I N
Calculated formula	C7 H4 I N
SMILES	Ic1cc(C#N)ccc1
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	7.683 ± 0.004 Å
b	4.16 ± 0.002 Å
c	21.603 ± 0.012 Å
α	90°
β	92.528 ± 0.012°
γ	90°
Cell volume	689.8 ± 0.6 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0753
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4508671.cif
179622	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.	4508671.cif
96841	2014-01-29	cif/ Adding structures of 4508670, 4508671, 4508672, 4508673 via cif-deposit CGI script.	4508671.cif