Information card for entry 7021091

Structure parameters

• Formula: C52 H60 Co4 N14 O20
• Calculated formula: C52 H60 Co4 N14 O20
• SMILES: c1[n]2c(ccc1)c1[n]([Co]3452[N]2(CC[O]3[Co]367([n]8c(c9cccc[n]39)cccc8)[O]3CC[N]8(CC[O]9[Co]%1038([n]3ccccc3c3cccc[n]%103)[OH]7[Co]39([n]7c(c8cccc[n]38)cccc7)([O]4CC2)[OH]56)CCO)CCO)cccc1.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Defective dicubanes of Co(II)/Co(III) complexes with triethanolamine and N-donors.
• Authors of publication: Hosseinian, S R; Tangoulis, V; Menelaou, M; Raptopoulou, C P; Psycharis, V; Dendrinou-Samara, C
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 15
• Pages of publication: 5355 - 5366
• a: 12.0397 ± 0.0002 Å
• b: 17.0443 ± 0.0003 Å
• c: 13.8828 ± 0.0002 Å
• α: 90°
• β: 90.6 ± 0.001°
• γ: 90°
• Cell volume: 2848.71 ± 0.08 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• 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: 0.1105
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1857
• Weighted residual factors for all reflections included in the refinement: 0.2201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No