Information card for entry 7008602

Structure parameters

• Formula: C25 H36 Co N3 O5 S5
• Calculated formula: C21 H24 Co N3 O3 S3
• SMILES: [Co]123([S]=c4ccn(C)c(C)c4O1)([S]=c1ccn(C)c(C)c1O2)[S]=c1ccn(C)c(C)c1O3
• Title of publication: Synthesis, structure and spectroscopy of new thiopyrone and hydroxypyridinethione transition-metal complexes.
• Authors of publication: Lewis, Jana A.; Tran, Ba L.; Puerta, David T.; Rumberger, Evan M.; Hendrickson, David N.; Cohen, Seth M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 15
• Pages of publication: 2588 - 2596
• a: 11.3244 ± 0.0014 Å
• b: 15.86 ± 0.002 Å
• c: 17.356 ± 0.002 Å
• α: 88.703 ± 0.002°
• β: 81.334 ± 0.002°
• γ: 78.963 ± 0.002°
• Cell volume: 3024.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1189
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1748
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No