Information card for entry 7062737

Structure parameters

• Formula: C78 H87 Co2 N5 O4
• Calculated formula: C78 H87 Co2 N5 O4
• SMILES: [Co]123Oc4c(C=[N]2c2c(cccc2C(C)C)C(C)C)cccc4c2cccc4c2O[Co]2(Oc5c(c6cccc(C=[N]3c3c(cccc3C(C)C)C(C)C)c6O1)cccc5C=[N]2c1c(cccc1C(C)C)C(C)C)[N](c1c(cccc1C(C)C)C(C)C)=C4.N#CC
• Title of publication: Binuclear cobalt(ii) complexes: synthesis, structure, characterizations and catalytic applications in acceptor-less dehydrogenation (AD) of primary alcohols into aldehydes
• Authors of publication: Estifanos Filkale, Adelew; Gangwar, Manoj Kumar; Pandey, Indresh Kumar; Butcher, Ray
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 42
• Pages of publication: 19657 - 19671
• a: 14.022 ± 0.009 Å
• b: 16.557 ± 0.01 Å
• c: 16.724 ± 0.011 Å
• α: 105.31 ± 0.008°
• β: 108.728 ± 0.005°
• γ: 100.126 ± 0.005°
• Cell volume: 3399 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1189
• Residual factor for significantly intense reflections: 0.0995
• Weighted residual factors for significantly intense reflections: 0.2111
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No