Information card for entry 7120310

Structure parameters

• Chemical name: Unknown
• Formula: C54 H61 Cl Co N3 O2
• Calculated formula: C54 H61 Cl Co N3 O2
• SMILES: [Co]12(Oc3c(N2c2c(c4ccccc4)cccc2)cc(cc3C(C)(C)C)C(C)(C)C)(Oc2c(N1c1ccccc1c1ccccc1)cc(cc2C(C)(C)C)C(C)(C)C)Cl.C(#N)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: 12.6286 ± 0.0006 Å
• b: 14.1944 ± 0.0005 Å
• c: 15.1025 ± 0.0005 Å
• α: 79.358 ± 0.003°
• β: 78.791 ± 0.003°
• γ: 68.866 ± 0.004°
• Cell volume: 2457.45 ± 0.18 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: 0.0694
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No