Information card for entry 7126714

Structure parameters

• Chemical name: 5
• Formula: C72 H72 Co2 N8
• Calculated formula: C72 H72 Co2 N8
• SMILES: [Co]12([Co](C1=Nc1c(C)cccc1C)(C#[N]c1c(C)cccc1C)(C2=Nc1c(C)cccc1C)(C#[N]c1c(cccc1C)C)C#[N]c1c(C)cccc1C)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C
• Title of publication: One electron reduction transforms high-valent low-spin cobalt alkylidene into high-spin cobalt(ii) carbene radical.
• Authors of publication: Grass, Amanda; Bellow, James A.; Morrison, Gregory; Zur Loye, Hans-Conrad; Lord, Richard L.; Groysman, Stanislav
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 60
• Pages of publication: 8416 - 8419
• a: 12.0255 ± 0.0006 Å
• b: 13.8796 ± 0.0007 Å
• c: 21.0959 ± 0.001 Å
• α: 98.389 ± 0.003°
• β: 99.02 ± 0.003°
• γ: 113.189 ± 0.003°
• Cell volume: 3111.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1138
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No