Information card for entry 4349094

Structure parameters

• Formula: C44 H44 N6 Ni O14
• Calculated formula: C44 H44 N6 Ni O14
• SMILES: [Ni]1234(Oc5c(/C=[NH+]/c6c(cccc6)O)cc(C)cc5C=[N]3c3ccccc3[OH]1)Oc1c(/C=[NH+]/c3c(cccc3)O)cc(C)cc1C=[N]4c1ccccc1[OH]2.N(=O)(=O)[O-].N(=O)(=O)[O-].OC.OC
• 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: 13.6631 ± 0.0008 Å
• b: 55.396 ± 0.003 Å
• c: 17.4219 ± 0.001 Å
• α: 90°
• β: 101.75 ± 0.002°
• γ: 90°
• Cell volume: 12910 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1399
• Residual factor for significantly intense reflections: 0.117
• Weighted residual factors for significantly intense reflections: 0.2855
• Weighted residual factors for all reflections included in the refinement: 0.302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No