Information card for entry 1567579

Structure parameters

• Formula: C54 H58 Co2 N4 O6
• Calculated formula: C54 H58 Co2 N4 O6
• 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: 13.5589 ± 0.0003 Å
• b: 35.2233 ± 0.001 Å
• c: 16.1183 ± 0.0005 Å
• α: 90°
• β: 105.07 ± 0.001°
• γ: 90°
• Cell volume: 7433.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No