Crystallography Open Database

Information card for entry 1504006

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Structure parameters

Formula	C9 H9 N3
Calculated formula	C9 H9 N3
SMILES	Nc1ccc(n2cncc2)cc1
Title of publication	Pyridine N-oxides as ligands in Cu-catalyzed N-arylation of imidazoles in water.
Authors of publication	Liang, Lei; Li, Zhengkai; Zhou, Xiangge
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	15
Pages of publication	3294 - 3297
a	16.9796 ± 0.0004 Å
b	16.9796 ± 0.0004 Å
c	11.4331 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3296.24 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0956
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0717
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1504006.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504006.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504006.cif
39262	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504006 via cif-deposit CGI script.	1504006.cif