Crystallography Open Database

Information card for entry 4076318

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Structure parameters

Formula	C26 H18
Calculated formula	C26 H18
SMILES	c1cc2ccccc2cc1[C@H]([C@@H](c1ccc2ccccc2c1)C#C)C#C.c1cc2ccccc2cc1[C@@H]([C@H](c1ccc2ccccc2c1)C#C)C#C
Title of publication	Cobaltocene-Induced Low-Temperature Radical Coupling Reactions in a Cobalt–Alkyne Series
Authors of publication	Melikyan, Gagik G.; Rivas, Bianca; Harutyunyan, Stepan; Carlson, Louis; Sepanian, Ruth
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	5
Pages of publication	1653
a	11.8926 ± 0.0004 Å
b	19.5888 ± 0.0006 Å
c	7.6155 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1774.12 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	2
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301830 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure.	4076318.cif
178652	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/63.	4076318.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076318.cif
51923	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076317, 4076318 via cif-deposit CGI script.	4076318.cif