Information card for entry 7221742

Structure parameters

• Formula: C28 H28 Co N5 O3
• Calculated formula: C28 H28 Co N5 O3
• SMILES: [Co]123([O]=Cc4c(ccc5c4cccc5)O3)(Oc3c(C=[N]1CC[N]2(CC)CC)c1c(cc3)cccc1)N=N#N
• Title of publication: Observation of novel oxygen•••oxygen interaction in supramolecular assembly of cobalt(III) Schiff base complexes: A combined experimental and computational study
• Authors of publication: Das, Mithun; Ghosh, Biswa Nath; Bauza, Antonio; Rissanen, Kari; Frontera, Antonio; Chattopadhyay, Shouvik
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.2252 ± 0.0002 Å
• b: 10.2252 ± 0.0002 Å
• c: 50.0545 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5233.43 ± 0.18 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No