Crystallography Open Database

Information card for entry 1519671

1519670 << 1519671 >> 1519672

Preview

Coordinates	1519671.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-Iodo-1-(pyrrolidin-1-yl)prop-2-yn-1-one
Formula	C7 H8 I N O
Calculated formula	C7 H8 I N O
SMILES	IC#CC(=O)N1CCCC1
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	10.344 ± 0.0003 Å
b	15.8341 ± 0.0005 Å
c	10.4832 ± 0.0004 Å
α	90°
β	95.996 ± 0.003°
γ	90°
Cell volume	1707.63 ± 0.1 Å³
Cell temperature	179.95 ± 0.1 K
Ambient diffraction temperature	179.95 ± 0.1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0571
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
143412 (current)	2015-07-10	cif/ Updating files of 1519670, 1519671, 1519672, 1519673, 1519674, 1519675 Original log message: Adding full bibliography for 1519670--1519675.cif.	1519671.cif
136642	2015-05-16	cif/ Adding structures of 1519670, 1519671, 1519672, 1519673, 1519674, 1519675 via cif-deposit CGI script.	1519671.cif