Information card for entry 4127380

Structure parameters

• Formula: C40 H76 N6 Ni S4
• Calculated formula: C40 H76 N6 Ni S4
• SMILES: C(CCC)[N+](CCCC)(CCCC)CCCC.S1[Ni]2(Sc3c1nccn3)Sc1c(nccn1)S2.C(CCC)[N+](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: 7.7723 ± 0.0007 Å
• b: 20.4416 ± 0.0018 Å
• c: 14.1183 ± 0.0012 Å
• α: 90°
• β: 96.37 ± 0.001°
• γ: 90°
• Cell volume: 2229.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No