Information card for entry 7003053

Structure parameters

• Formula: C25 H20 Cl Co N6 O6 S2
• Calculated formula: C25 H20 Cl Co N6 O6 S2
• SMILES: [Co]12345[S](c6c(N3C(=O)c3[n]2ccnc3)cccc6)CCC[S]1c1ccccc1N4C(=O)c1[n]5ccnc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: Cobalt(ii) and cobalt(iii) complexes of thioether-containing hexadentate pyrazine amide ligands: C‒S bond cleavage and cyclometallation reaction
• Authors of publication: Singh, Akhilesh Kumar; Mukherjee, Rabindranath
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 2
• Pages of publication: 260 - 270
• a: 8.363 ± 0.005 Å
• b: 10.98 ± 0.005 Å
• c: 15.046 ± 0.005 Å
• α: 96.003 ± 0.005°
• β: 95.062 ± 0.005°
• γ: 103.491 ± 0.005°
• Cell volume: 1327 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1475
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.1817
• Weighted residual factors for all reflections included in the refinement: 0.2238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No