Crystallography Open Database

Information card for entry 7207728

7207727 << 7207728 >> 7207729

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Structure parameters

Formula	C5 H7 I2 N O
Calculated formula	C5 H7 I2 N O
SMILES	O=CN(C)C.IC#CI
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	5.575 ± 0.003 Å
b	14.42 ± 0.007 Å
c	11.901 ± 0.006 Å
α	90°
β	103.109 ± 0.008°
γ	90°
Cell volume	931.8 ± 0.8 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
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	0.0408
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7207728.cif
180408	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.	7207728.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207728.cif
55907	2012-05-08	cif/ Adding structures of 7207728, 7207729, 7207730, 7207731 via cif-deposit CGI script.	7207728.cif