Information card for entry 7044418

Structure parameters

• Formula: C12 H17 Co N8 O2
• Calculated formula: C12 H17 Co N8 O2
• SMILES: [Co]123(Oc4ccccc4C=[N]2CCC[NH]3CC[OH]1)(N=N#N)N=N#N
• Title of publication: Cooperative Influence of Pseudohalides and Ligand Backbone of Schiff-bases on Nuclearity and Stereochemistry of Cobalt(III) Complexes: Experimental and Theoretical Investigation
• Authors of publication: Das, Debasis; Mandal, Arnab; Dasgupta, Sanchari; Ganguly, Sumi; Bauza, Antonio; Frontera, Antonio
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 8.345 ± 0.004 Å
• b: 9.546 ± 0.005 Å
• c: 10.597 ± 0.005 Å
• α: 71.366 ± 0.007°
• β: 67.949 ± 0.007°
• γ: 87.576 ± 0.007°
• Cell volume: 738.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1134
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No