Crystallography Open Database

Information card for entry 1503894

Preview

Coordinates	1503894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N3 O4
Calculated formula	C16 H12 N3 O4
SMILES	C1(=O)C(=C([C]([O-])C(=C1C#N)C#N)[n+]1ccccc1)OCCOC
Title of publication	Isolable zwitterionic pyridinio-semiquinone pi-radicals. Mild and efficient single-step access to stable radicals.
Authors of publication	Yi, Chenyi; Blum, Carmen; Liu, Shi-Xia; Keene, Tony D.; Frei, Gabriela; Neels, Antonia; Decurtins, Silvio
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	11
Pages of publication	2261 - 2264
a	6.3879 ± 0.0008 Å
b	12.146 ± 0.002 Å
c	19.036 ± 0.002 Å
α	90°
β	98.293 ± 0.01°
γ	90°
Cell volume	1461.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1433
Residual factor for significantly intense reflections	0.0983
Weighted residual factors for significantly intense reflections	0.2605
Weighted residual factors for all reflections included in the refinement	0.2763
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
176729 (current)	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.	1503894.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503894.cif
39178	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503894 via cif-deposit CGI script.	1503894.cif