Information card for entry 7126891

Structure parameters

• Formula: C97 H150 Co4 F8 N14 O6 P4 S2
• Calculated formula: C97 H153 Co4 F8 N14 O6 P4 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: 22.62 ± 0.004 Å
• b: 21.11 ± 0.004 Å
• c: 12.65 ± 0.002 Å
• α: 90°
• β: 115.833 ± 0.005°
• γ: 90°
• Cell volume: 5436.8 ± 1.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 8
• Hermann-Mauguin space group symbol: C 1 m 1
• Hall space group symbol: C -2y
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No