Crystallography Open Database

Information card for entry 7026864

Preview

Structure parameters

Formula	C28 H18 O2
Calculated formula	C28 H18 O2
SMILES	c1cc(ccc1C#C)C#Cc1cc(OC)c(C#Cc2ccc(C#C)cc2)cc1OC
Title of publication	The electronic structures of diruthenium complexes containing an oligo(phenylene ethynylene) bridging ligand, and some related molecular structures.
Authors of publication	Khairul, Wan M.; Fox, Mark A.; Schauer, Phil A.; Yufit, Dmitry S.; Albesa-Jové, David; Howard, Judith A. K.; Low, Paul J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	48
Pages of publication	11605 - 11615
a	12.0449 ± 0.0003 Å
b	7.1061 ± 0.0002 Å
c	12.6949 ± 0.0003 Å
α	90°
β	115.26 ± 0.01°
γ	90°
Cell volume	982.69 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
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	0.0538
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7026864.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7026864.cif
93622	2014-01-13	cif/ Adding structures of 7026864, 7026865, 7026866 via cif-deposit CGI script.	7026864.cif