Information card for entry 4349093

Structure parameters

• Formula: C44 H44 Cl2 N4 Ni O8
• Calculated formula: C44 H44 Cl2 N4 Ni O8
• SMILES: [Ni]1234([N](=Cc5c(c(/C=[NH+]/c6ccccc6O)cc(C)c5)O1)c1ccccc1[OH]2)[N](c1c(cccc1)[OH]3)=Cc1cc(C)cc(c1O4)/C=[NH+]/c1ccccc1O.CO.CO.[Cl-].[Cl-]
• Title of publication: Thioether-terminated nickel(ii) coordination clusters with {Ni6} horseshoe- and {Ni8} rollercoaster-shaped cores
• Authors of publication: Schmitz, Sebastian; van Leusen, Jan; Ellern, Arkady; Kögerler, Paul; Monakhov, Kirill Yu.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 523
• a: 13.394 ± 0.002 Å
• b: 18.546 ± 0.003 Å
• c: 20.152 ± 0.003 Å
• α: 108.266 ± 0.002°
• β: 104.85 ± 0.002°
• γ: 105.348 ± 0.002°
• Cell volume: 4257.9 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0829
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.1924
• Goodness-of-fit parameter for all reflections included in the refinement: 0.745
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No