Crystallography Open Database

Information card for entry 1503318

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Structure parameters

Formula	C32 H20 N2
Calculated formula	C32 H20 N2
SMILES	C(#N)C(=C1C(=C(c2ccccc2)C(=C1c1ccccc1)c1ccccc1)c1ccccc1)C#N
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	10.4667 ± 0.0002 Å
b	9.4672 ± 0.0002 Å
c	23.039 ± 0.0004 Å
α	90°
β	93.168 ± 0.001°
γ	90°
Cell volume	2279.45 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503318.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.	1503318.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503318.cif
37193	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503318 via cif-deposit CGI script.	1503318.cif