Crystallography Open Database

Information card for entry 4502447

Preview

Coordinates	4502447.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(3-methylsulfanyl-phenyl)-3-pyridin-2-yl-urea (form III)
Formula	C13 H13 N3 O S
Calculated formula	C13 H13 N3 O S
SMILES	S(C)c1cc(NC(=O)Nc2ncccc2)ccc1
Title of publication	Hydrogen Bonding Is Not Everything: Extensive Polymorphism in a System with Conserved Hydrogen Bonded Synthons
Authors of publication	Fucke, Katharina; Qureshi, Naseem; Yufit, Dmitry S.; Howard, Judith A. K.; Steed, Jonathan W.
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	2
Pages of publication	880
a	17.232 ± 0.0014 Å
b	5.483 ± 0.0004 Å
c	26.478 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2501.7 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0977
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
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.	4502447.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502447.cif
36420	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502445, 4502446, 4502447, 4502448 via cif-deposit CGI script.	4502447.cif