Crystallography Open Database

Information card for entry 4504801

Preview

Coordinates	4504801.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,3-bis(3-pyridyl)urea
Chemical name	1,3-bis(3-pyridyl)urea
Formula	C11 H10 N4 O
Calculated formula	C11 H10 N4 O
SMILES	C(=O)(Nc1cccnc1)Nc1cccnc1
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	13.707 ± 0.003 Å
b	7.014 ± 0.0014 Å
c	10.006 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	962 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4504801.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4504801.cif
47545	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504801 via cif-deposit CGI script.	4504801.cif