Information card for entry 7003054

Structure parameters

• Formula: C25 H19 Co N6 O2 S2
• Calculated formula: C25 H19 Co N6 O2 S2
• SMILES: [Co]12345[S](c6c(N2C(=O)c2[n]1ccnc2)cccc6)CCC5Sc1ccccc1N3C(=O)c1[n]4ccnc1
• 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: 29.151 ± 0.005 Å
• b: 7.911 ± 0.005 Å
• c: 22.885 ± 0.005 Å
• α: 90°
• β: 120.892 ± 0.005°
• γ: 90°
• Cell volume: 4529 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No