Crystallography Open Database

Information card for entry 4504807

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Structure parameters

Common name	N-(3-pyridyl)-N'-phenylurea
Chemical name	N-(3-pyridyl)-N'-phenylurea
Formula	C12 H11 N3 O
Calculated formula	C12 H11 N3 O
SMILES	O=C(Nc1ccccc1)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	11.7789 ± 0.0013 Å
b	9.4606 ± 0.001 Å
c	18.262 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2035 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4504807.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4504807.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4504807.cif
47551	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504807 via cif-deposit CGI script.	4504807.cif