Crystallography Open Database

Information card for entry 1519674

1519673 << 1519674 >> 1519675

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Structure parameters

Chemical name	3-Iodopropiolamide acetonitrile complex
Formula	C5 H5 I N2 O
Calculated formula	C5 H5 I N2 O
SMILES	IC#CC(=O)N.C(#N)C
Title of publication	The iodine–oxygen halogen bond: solid-state structures of 3-iodopropiolamides
Authors of publication	Kratzer, Philipp; Ramming, Bastian; Römisch, Steven; Maas, Gerhard
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	24
Pages of publication	4486
a	10.812 ± 0.0004 Å
b	8.1725 ± 0.0002 Å
c	9.279 ± 0.0003 Å
α	90°
β	102.202 ± 0.004°
γ	90°
Cell volume	801.38 ± 0.05 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	5
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	0.0314
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0484
Weighted residual factors for all reflections included in the refinement	0.0532
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519674.cif
143412	2015-07-10	cif/ Updating files of 1519670, 1519671, 1519672, 1519673, 1519674, 1519675 Original log message: Adding full bibliography for 1519670--1519675.cif.	1519674.cif
136642	2015-05-16	cif/ Adding structures of 1519670, 1519671, 1519672, 1519673, 1519674, 1519675 via cif-deposit CGI script.	1519674.cif