Information card for entry 7221743

Structure parameters

• Formula: C22 H28 Co N5 O3
• Calculated formula: C22 H28 Co N5 O3
• SMILES: [Co]123(Oc4ccc5ccccc5c4C=[N]2CC[N]3(CC)CC)([O]=C(C=C(O1)C)C)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: 9.55072 ± 0.00015 Å
• b: 12.7917 ± 0.0002 Å
• c: 18.0663 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2207.16 ± 0.06 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No