Information card for entry 7000549

Structure parameters

• Formula: C50 H35 B Co F6 N6 O2
• Calculated formula: C50 H35 B Co F6 N6 O2
• SMILES: [Co]123([n]4n([BH](n5[n]1c(cc5c1ccccc1)c1ccccc1)n1[n]2c(cc1c1ccccc1)c1ccccc1)c(cc4c1ccccc1)c1ccccc1)[O]=C(C=C(O3)C(F)(F)F)C(F)(F)F
• Title of publication: Synthesis and characterization of redox-active tris(pyrazolyl)borate cobalt complexes
• Authors of publication: Harding, David J.; Harding, Phimphaka; Daengngern, Rathawat; Yimklan, Saranphong; Adams, Harry
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 8
• Pages of publication: 1314
• a: 10.0543 ± 0.0004 Å
• b: 33.1382 ± 0.0015 Å
• c: 13.3035 ± 0.0006 Å
• α: 90°
• β: 95.481 ± 0.003°
• γ: 90°
• Cell volume: 4412.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No