Information card for entry 7120308

Structure parameters

• Chemical name: Unknown
• Formula: C58 H63 Co N2 O2 Se
• Calculated formula: C58 H63.5 Co N2 O2 Se
• SMILES: [Se]([Co]12(N(c3c(cccc3)c3ccccc3)c3c(O2)c(C(C)(C)C)cc(c3)C(C)(C)C)Oc2c(cc(cc2N1c1c(c2ccccc2)cccc1)C(C)(C)C)C(C)(C)C)c1ccccc1
• 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: 10.5924 ± 0.0005 Å
• b: 36.8212 ± 0.0015 Å
• c: 14.0563 ± 0.0006 Å
• α: 90°
• β: 96.839 ± 0.004°
• γ: 90°
• Cell volume: 5443.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No