Crystallography Open Database

Information card for entry 7226122

Preview

Coordinates	7226122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H7 I N2 O
Calculated formula	C7 H7 I N2 O
SMILES	Ic1c(NC(=O)N)cccc1
Title of publication	The impact of modular substitution on crystal packing: the tale of two ureas
Authors of publication	Koshti, Vijay S.; Thorat, Shridhar H.; Gote, Ravindra P.; Chikkali, Samir H.; Gonnade, Rajesh G.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	37
Pages of publication	7078
a	11.8183 ± 0.0006 Å
b	7.9251 ± 0.0004 Å
c	8.957 ± 0.0005 Å
α	90°
β	90.047 ± 0.003°
γ	90°
Cell volume	838.92 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0461
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
187053 (current)	2016-10-08	cif/ Updating files of 7226122, 7226123, 7226124, 7226125, 7226126, 7226127, 7226128, 7226129, 7226130, 7226131, 7226132, 7226133, 7226134 Original log message: Adding full bibliography for 7226122--7226134.cif.	7226122.cif
184928	2016-08-05	cif/ Adding structures of 7226122, 7226123, 7226124, 7226125, 7226126, 7226127, 7226128, 7226129, 7226130, 7226131, 7226132, 7226133, 7226134 via cif-deposit CGI script.	7226122.cif