Information card for entry 7030271

Structure parameters

• Formula: C38 H30 Co N2 S2
• Calculated formula: C38 H30 Co N2 S2
• SMILES: [Co]123SC(Cc4[n]2c(ccc4)c2[n]3c(ccc2)CC(S1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Structural, spectroscopic and redox properties of a mononuclear Co(II) thiolate complex‒the reactivity toward S-alkylation: an experimental and theoretical study.
• Authors of publication: Gennari, Marcello; Gerey, Bertrand; Hall, Nikita; Pécaut, Jacques; Vezin, Hervé; Collomb, Marie-Noëlle; Orio, Maylis; Duboc, Carole
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 40
• Pages of publication: 12586 - 12594
• a: 9.083 ± 0.0004 Å
• b: 12.7159 ± 0.0007 Å
• c: 13.1932 ± 0.0007 Å
• α: 87.832 ± 0.004°
• β: 76.838 ± 0.004°
• γ: 85.366 ± 0.004°
• Cell volume: 1478.62 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0346
• Weighted residual factors for all reflections included in the refinement: 0.0385
• Goodness-of-fit parameter for all reflections included in the refinement: 0.632
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No