Crystallography Open Database

Information card for entry 1503893

Preview

Coordinates	1503893.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N3 O3
Calculated formula	C16 H12 N3 O3
SMILES	C1(=O)C(=C(C(=O)C(=C1C#N)C#N)[n+]1ccccc1)OCCC
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	6.7684 ± 0.0014 Å
b	11.7812 ± 0.0016 Å
c	17.823 ± 0.003 Å
α	90°
β	101.12 ± 0.015°
γ	90°
Cell volume	1394.5 ± 0.4 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	0.1336
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1524
Goodness-of-fit parameter for all reflections included in the refinement	0.852
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1503893.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503893.cif
39177	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503893 via cif-deposit CGI script.	1503893.cif