Crystallography Open Database

Information card for entry 1519670

1519669 << 1519670 >> 1519671

Preview

Coordinates	1519670.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(2,5-Dihydro-1-1H-pyrrol-1-yl)-3-iodoprop-2-yn-1-one
Formula	C7 H6 I N O
Calculated formula	C7 H6 I N O
SMILES	IC#CC(=O)N1CC=CC1
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	10.5832 ± 0.0005 Å
b	15.6631 ± 0.0006 Å
c	9.8457 ± 0.0005 Å
α	90°
β	96.447 ± 0.005°
γ	90°
Cell volume	1621.76 ± 0.13 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 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	0.0449
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
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.	1519670.cif
136642	2015-05-16	cif/ Adding structures of 1519670, 1519671, 1519672, 1519673, 1519674, 1519675 via cif-deposit CGI script.	1519670.cif