Crystallography Open Database

Information card for entry 1503319

Preview

Coordinates	1503319.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 N2 O
Calculated formula	C20 H14 N2 O
SMILES	OC1(c2ccccc2)C(=CC(=C(C#N)C#N)C1)c1ccccc1
Title of publication	Synthesis, reactivity, and electronic properties of 6,6-dicyanofulvenes.
Authors of publication	Andrew, Trisha L.; Cox, Jason R.; Swager, Timothy M.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	22
Pages of publication	5302 - 5305
a	10.6357 ± 0.0002 Å
b	12.4031 ± 0.0002 Å
c	22.803 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3008.07 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1503319.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503319.cif
37194	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503319 via cif-deposit CGI script.	1503319.cif