Information card for entry 2242427

Structure parameters

• Chemical name: Chlorido(5,12-dimethyl-1,4,8,11-tetraazacyclotetradecane)(phenylethynyl)cobalt(III) chloride‒acetonitrile‒methanol (1/1/1)
• Formula: C23 H40 Cl2 Co N5 O
• Calculated formula: C23 H40 Cl2 Co N5 O
• 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: 9.6903 ± 0.0013 Å
• b: 15.668 ± 0.002 Å
• c: 17.985 ± 0.002 Å
• α: 86.43 ± 0.005°
• β: 74.848 ± 0.004°
• γ: 88.97 ± 0.005°
• Cell volume: 2630.6 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1142
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.2119
• Weighted residual factors for all reflections included in the refinement: 0.241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes