Crystallography Open Database

Information card for entry 4029896

Preview

Coordinates	4029896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 Cl2 N6 O2
Calculated formula	C13 H8 Cl2 N6 O2
SMILES	Clc1cc(N(=O)=O)c(Nc2n(nnn2)c2ccc(Cl)cc2)cc1
Title of publication	Room-Temperature Cu(II)-Catalyzed Chemo- and Regioselective Ortho-Nitration of Arenes via C-H Functionalization.
Authors of publication	Sadhu, Pradeep; Alla, Santhosh Kumar; Punniyamurthy, Tharmalingam
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	18
Pages of publication	8541 - 8549
a	6.4492 ± 0.0005 Å
b	7.6732 ± 0.0007 Å
c	15.1467 ± 0.0011 Å
α	101.507 ± 0.007°
β	94.517 ± 0.006°
γ	90.802 ± 0.007°
Cell volume	731.86 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0784
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.0604
Weighted residual factors for all reflections included in the refinement	0.0722
Goodness-of-fit parameter for all reflections included in the refinement	1.228
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
178477 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/98.	4029896.cif
124785	2014-10-06	cif/ Updating files of 4029896 Original log message: Adding full bibliography for 4029896.cif.	4029896.cif
122547	2014-08-27	cif/ Adding structures of 4029896 via cif-deposit CGI script.	4029896.cif