Information card for entry 1567572

Structure parameters

• Formula: C44 H40 Br4 Co2 N4 O6
• Calculated formula: C44 H40 Br4 Co2 N4 O6
• SMILES: Brc1cc(C)c(N2C(N(CC2)c2c(cc(Br)cc2C)C)=[Co](C#[O])(C#[O])(C#[O])[Co](=C2N(CCN2c2c(cc(Br)cc2C)C)c2c(cc(Br)cc2C)C)(C#[O])(C#[O])C#[O])c(c1)C
• Title of publication: Direct observation of reversible bond homolysis by 2D EXSY NMR
• Authors of publication: Takebayashi, Satoshi; Fayzullin, Robert R.; Bansal, Richa
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 32
• Pages of publication: 9202 - 9209
• a: 9.4017 ± 0.0004 Å
• b: 10.5681 ± 0.0005 Å
• c: 12.696 ± 0.0006 Å
• α: 66.4289 ± 0.001°
• β: 77.1738 ± 0.0011°
• γ: 84.9305 ± 0.0011°
• Cell volume: 1127.35 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No