Information card for entry 7026864

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 ų
• 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 Fobs: No