Information card for entry 7120311

Structure parameters

• Chemical name: Unknown
• Formula: C58 H63 Co N2 O2 S
• Calculated formula: C58 H63 Co N2 O2 S
• SMILES: [Co]12(Sc3ccccc3)(Oc3c(C(C)(C)C)cc(cc3N1c1c(c3ccccc3)cccc1)C(C)(C)C)Oc1c(cc(cc1N2c1c(c2ccccc2)cccc1)C(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: 13.2465 ± 0.0003 Å
• b: 16.1975 ± 0.0004 Å
• c: 48.3989 ± 0.0008 Å
• α: 90°
• β: 92.1863 ± 0.0017°
• γ: 90°
• Cell volume: 10376.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0764
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No