Information card for entry 7105388

Structure parameters

• Formula: C50 H83 Co3 N23 O19
• Calculated formula: C50 H83 Co3 N23 O19
• SMILES: C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.[Co]1234(n5cc(c[n]5[Co]56(n7cc(c[n]7[Co](n7cc(c[n]17)N(=O)=O)([n]1cc(cn51)N(=O)=O)(n1cc(c[n]31)N(=O)=O)(N(=O)=O)[O]46)N(=O)=O)([n]1cc(cn21)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Tri-, deca- and dodecanuclear Co(iii)‒pyrazolate metallacycles
• Authors of publication: Miras, Haralampos N.; Chakraborty, Indranil; Raptis, Raphael G.
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 15
• Pages of publication: 2569
• a: 17.702 ± 0.002 Å
• b: 15.116 ± 0.003 Å
• c: 26.292 ± 0.006 Å
• α: 90°
• β: 101.689 ± 0.015°
• γ: 90°
• Cell volume: 6889 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1405
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No