Information card for entry 7126890

Structure parameters

• Formula: C41 H64 Co2 F6 N7 O6 P2 S2
• Calculated formula: C41 H64 Co2 F6 N7 O6 P2 S2
• Title of publication: Unusual cyanide and methyl binding modes at a dicobalt macrocycle following acetonitrile C-C bond activation.
• Authors of publication: Spentzos, Ariana Z.; Gau, Michael R.; Carroll, Patrick J.; Tomson, Neil C.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 67
• Pages of publication: 9675 - 9678
• a: 20.5654 ± 0.0006 Å
• b: 12.3627 ± 0.0003 Å
• c: 20.3762 ± 0.0006 Å
• α: 90°
• β: 108.773 ± 0.003°
• γ: 90°
• Cell volume: 4904.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.0418
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No