Information card for entry 7026636

Structure parameters

• Formula: C11 H10 Br2 Co N2 S2
• Calculated formula: C11 H10 Br2 Co N2 S2
• SMILES: [Co]1(Br)(Br)[n]2c(SCSc3[n]1cccc3)cccc2
• Title of publication: Metal coordination and in situ S-C bond cleavage of the bis(2-pyridylthio)methane ligand.
• Authors of publication: Belén Lago, Ana; Amoedo, Almudena; Carballo, Rosa; García-Martínez, Emilia; Vázquez-López, Ezequiel M
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 42
• Pages of publication: 10076 - 10087
• a: 12.7216 ± 0.0012 Å
• b: 14.0186 ± 0.0013 Å
• c: 16.9669 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3025.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections included in the refinement: 0.0517
• Goodness-of-fit parameter for all reflections included in the refinement: 0.768
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No