Information card for entry 7025120

Structure parameters

• Formula: C78 H68 Cl4 Co2 N14 O18
• Calculated formula: C78 H68 Cl4 Co2 N14 O18
• SMILES: c1cccc2c3cccc4[n]3[Co]356([n]12)[n]1c(c2[n]3c(C#Cc3cccc7c8cccc[n]8[Co]89([n]37)([n]3c(c7[n]8c(C#C4)ccc7)cccc3)[n]3c(c4[n]9cccc4)cccc3C#Cc3[n]5c(c4[n]6cccc4)ccc3)ccc2)cccc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.CC#N.CCOCC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.CC#N.CCOCC
• Title of publication: Structural diversity in manganese, iron and cobalt complexes of the ditopic 1,2-bis(2,2'-bipyridyl-6-yl)ethyne ligand and observation of epoxidation and catalase activity of manganese compounds.
• Authors of publication: Madhu, Vedichi; Ekambaram, Balaraman; Shimon, Linda J. W.; Diskin, Yael; Leitus, Gregory; Neumann, Ronny
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 31
• Pages of publication: 7266 - 7275
• a: 16.0222 ± 0.0006 Å
• b: 19.4232 ± 0.0006 Å
• c: 25.1592 ± 0.0007 Å
• α: 90°
• β: 90.523 ± 0.002°
• γ: 90°
• Cell volume: 7829.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No