Information card for entry 7126892

Structure parameters

• Formula: C48 H75 Co2 F4 N6 O3 P S
• Calculated formula: C48 H75 Co2 F4 N6 O3 P S
• SMILES: [Co]1234([Co]56([N]7CCC[N]3=C(c3[n]2c(C(=[N]1CCC[N]6=C(c1[n]5c(C=7C)cc(c1)C(C)(C)C)C)C)cc(c3)C(C)(C)C)C)[CH3]4)[P](C)(C)C.S(=O)(=O)([O-])C(F)(F)F.Fc1ccccc1.CCCCC
• 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: 11.1401 ± 0.0012 Å
• b: 18.761 ± 0.002 Å
• c: 26.561 ± 0.003 Å
• α: 90°
• β: 90.032 ± 0.006°
• γ: 90°
• Cell volume: 5551.2 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.0578
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No