Information card for entry 4127384

Structure parameters

• Formula: C24 H40 N5 Ni S4
• Calculated formula: C24 H40 N5 Ni S4
• SMILES: [Ni]12(Sc3nccnc3S2)Sc2nccnc2S1.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Role of <i>d</i>-Elements in a Proton-Electron Coupling of <i>d</i>-π Hybridized Electron Systems.
• Authors of publication: Hayashi, Mikihiro; Takahashi, Yuki; Yoshida, Yukihiro; Sugimoto, Kunihisa; Kitagawa, Hiroshi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 29
• Pages of publication: 11686 - 11693
• a: 9.2903 ± 0.0012 Å
• b: 18.511 ± 0.002 Å
• c: 16.684 ± 0.002 Å
• α: 90°
• β: 95.773 ± 0.002°
• γ: 90°
• Cell volume: 2854.6 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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 significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No