Information card for entry 2202837

Structure parameters

• Chemical name: fac-tris(4,6-dimethylpyrimidine-2-thiolato-N,S)cobalt(III) monohydrate
• Formula: C18 H23 Co N6 O S3
• Calculated formula: C18 H23 Co N6 O S3
• SMILES: [Co]123(Sc4[n]1c(C)cc(C)n4)(Sc1[n]2c(C)cc(C)n1)Sc1[n]3c(C)cc(C)n1.O
• Title of publication: A new polymorph of <i>fac</i>-tris(4,6-dimethylpyrimidine-2-thiolato-κ^2^<i>N,S</i>)cobalt(III) monohydrate
• Authors of publication: Burrow, Robert Alan; Schulz Lang, Ernesto; Fernandes Jr, Ramão Marceli; Vázquez-López, Ezequiel M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: m396 - m398
• a: 16.969 ± 0.002 Å
• b: 8.0436 ± 0.0011 Å
• c: 16.552 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2259.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1503
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes