Information card for entry 7120307

Structure parameters

• Chemical name: Unknown
• Formula: C48 H59 Co N2 O2 S
• Calculated formula: C48 H59 Co N2 O2 S
• SMILES: [Co]12(Sc3ccccc3)(Oc3c(N2c2ccccc2C)cc(cc3C(C)(C)C)C(C)(C)C)Oc2c(N1c1ccccc1C)cc(cc2C(C)(C)C)C(C)(C)C
• Title of publication: Monoradical-Containing Four-Coordinate Co(III) Complexes: Homolytic S-S, Se-Se Bond Cleavage and Catalytic Isocyanate to Urea Conversion Under Sunlight
• Authors of publication: Mukherjee, Chandan; Paul, Ganesh Chandra; Ghorai, Samir
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 12.6348 ± 0.0009 Å
• b: 14.2874 ± 0.0018 Å
• c: 14.4663 ± 0.001 Å
• α: 99.892 ± 0.006°
• β: 113.792 ± 0.004°
• γ: 102.214 ± 0.006°
• Cell volume: 2236.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1238
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No