Information card for entry 1557177

Structure parameters

• Chemical name: Bis(1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane)tetraisothiocyanatocobalt(II)
• Formula: C40 H74 Co N8 S4
• Calculated formula: C40 H74 Co N8 S4
• SMILES: C(=N[Co](N=C=S)(N=C=S)(N=C=S)([N]12CC[N+](CC1)(CC2)CCCCCCCCCCCC)[N]12CC[N+](CC1)(CC2)CCCCCCCCCCCC)=S
• Title of publication: Bis(1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane)tetraisothiocyanatocobalt(II)
• Authors of publication: Giltzau, Niels Ole; Köckerling, Martin
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 1
• Pages of publication: x200023
• a: 7.484 ± 0.001 Å
• b: 8.587 ± 0.001 Å
• c: 18.523 ± 0.002 Å
• α: 83.782 ± 0.004°
• β: 81.868 ± 0.004°
• γ: 71.189 ± 0.004°
• Cell volume: 1113 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes