Information card for entry 7000550

Structure parameters

• Formula: C60 H45 B Co N6 O2
• Calculated formula: C60 H45 B Co N6 O2
• SMILES: [Co]123(OC(=CC(=[O]1)c1ccccc1)c1ccccc1)[n]1n([BH](n4[n]2c(cc4c2ccccc2)c2ccccc2)n2[n]3c(cc2c2ccccc2)c2ccccc2)c(cc1c1ccccc1)c1ccccc1
• 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: 29.2103 ± 0.0006 Å
• b: 18.7697 ± 0.0006 Å
• c: 20.6574 ± 0.0006 Å
• α: 90°
• β: 123.405 ± 0.002°
• γ: 90°
• Cell volume: 9454.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No