Information card for entry 4319986

Structure parameters

• Common name: [Co(SC6F5)(TC-3,3)]
• Formula: C26 H22 Co F5 N4 S
• Calculated formula: C26 H22 Co F5 N4 S
• SMILES: [Co]123(Sc4c(F)c(F)c(F)c(F)c4F)[N]4=C5C=CC=CC=C5N1CCC[N]2=C1C=CC=CC=C1N3CCC4
• Title of publication: Pentacoordinate Cobalt(III) Thiolate and Nitrosyl Tropocoronand Compounds
• Authors of publication: Katherine J. Franz; Linda H. Doerrer; Bernhard Spingler; Stephen J. Lippard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 3774 - 3780
• a: 12.2478 ± 0.0002 Å
• b: 9.0636 ± 0.0002 Å
• c: 41.9264 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4654.21 ± 0.13 ų
• Cell temperature: 155 ± 2 K
• Ambient diffraction temperature: 155 ± 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: 0.103
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No