Crystallography Open Database

Information card for entry 4504808

Preview

Coordinates	4504808.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3-bis(3-N-methylpyridinium)urea diiodide
Formula	C13 H16 I2 N4 O
Calculated formula	C13 H16 I2 N4 O
SMILES	O=C(Nc1c[n+](ccc1)C)Nc1ccc[n+](C)c1.[I-].[I-]
Title of publication	Hydrogen Bonding in Crystal Structures ofN,N‘-Bis(3-pyridyl)urea. Why Is the N−H···O Tape Synthon Absent in Diaryl Ureas with Electron-Withdrawing Groups?
Authors of publication	Reddy, L. Sreenivas; Basavoju, Srinivas; Vangala, Venu R.; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	1
Pages of publication	161
a	7.7439 ± 0.0015 Å
b	10.464 ± 0.002 Å
c	10.683 ± 0.002 Å
α	101.42 ± 0.03°
β	100.55 ± 0.03°
γ	99.28 ± 0.03°
Cell volume	816.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0203
Residual factor for significantly intense reflections	0.0194
Weighted residual factors for significantly intense reflections	0.049
Weighted residual factors for all reflections included in the refinement	0.0495
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
179583 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/48.	4504808.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4504808.cif
47552	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504808 via cif-deposit CGI script.	4504808.cif