Information card for entry 2005943

Structure parameters

• Chemical name: Fac-tris(6-methyl-2-mercaptopyridinate)cobalt(III)
• Formula: C18 H18 Co N3 S3
• Calculated formula: C18 H18 Co N3 S3
• SMILES: [Co]123([n]4c(cccc4S1)C)([n]1c(cccc1S2)C)[n]1c(cccc1S3)C
• Title of publication: <i>fac</i>-Tris(6-methyl-2-mercaptopyridinato)cobalt(III) at 150K
• Authors of publication: Fielding, C.; Parsons, S.; Winpenny, R. E. P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 174 - 176
• a: 8.648 ± 0.003 Å
• b: 14.383 ± 0.006 Å
• c: 15.173 ± 0.006 Å
• α: 90°
• β: 99.77 ± 0.05°
• γ: 90°
• Cell volume: 1859.9 ± 1.3 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for all reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.0678
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for significantly intense reflections: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No