Information card for entry 2242428

Structure parameters

• Chemical name: (5,12-Dimethyl-1,4,8,11-tetraazacyclotetradecane)bis(phenylethynyl)cobalt(III) trifluoromethanesulfonate‒dichloromethane (2/1)
• Formula: C59 H78 Cl2 Co2 F6 N8 O6 S2
• Calculated formula: C59 H78 Cl2 Co2 F6 N8 O6 S2
• Title of publication: Crystal structures of 5,12-dimethyl-1,4,8,11-tetraazacyclotetradecane cobalt(III) mono-phenylacetylide and bis-phenylacetylide
• Authors of publication: Oxley, Benjamin M.; Mash, Brandon; Zeller, Matthias; Banziger, Susannah; Ren, Tong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• Pages of publication: 522 - 529
• a: 12.0263 ± 0.0007 Å
• b: 12.3999 ± 0.0005 Å
• c: 21.9164 ± 0.0014 Å
• α: 90°
• β: 105.326 ± 0.0014°
• γ: 90°
• Cell volume: 3152.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes