Crystallography Open Database

Information card for entry 4504247

Preview

Coordinates	4504247.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 N4 O3
Calculated formula	C14 H10 N4 O3
SMILES	O=C(Nc1ccc(cc1)C#N)Nc1ccc(N(=O)=O)cc1
Title of publication	Crystal Structures ofN-Aryl-N'-4-Nitrophenyl Ureas: Molecular Conformation and Weak Interactions Direct the Strong Hydrogen Bond Synthon
Authors of publication	Reddy, L. Sreenivas; Chandran, Sreekanth K.; George, Sumod; Babu, N. Jagadeesh; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	12
Pages of publication	2675 - 2690
a	7.919 ± 0.004 Å
b	13.692 ± 0.006 Å
c	11.777 ± 0.006 Å
α	90°
β	94.517 ± 0.01°
γ	90°
Cell volume	1273 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.097
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1361
Weighted residual factors for all reflections included in the refinement	0.1527
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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
211134 (current)	2018-09-23	cif/4/ Updating bibliography in entries 4504246-4504262, 4511328. Marking entry 4511328 as a duplicate of entry 4504254.	4504247.cif
179577	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 4/50/42.	4504247.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504247.cif
44992	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504247 via cif-deposit CGI script.	4504247.cif