Information card for entry 4127381

Structure parameters

• Formula: C11 H13 N5 Ni O S4
• Calculated formula: C11 H13 N5 Ni O S4
• SMILES: [Ni]12(Sc3c(=[S]1)[nH]ccn3)[S]=c1[nH]ccnc1S2.O=CN(C)C
• 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: 6.576 ± 0.002 Å
• b: 24.36 ± 0.008 Å
• c: 9.895 ± 0.003 Å
• α: 90°
• β: 90.107 ± 0.004°
• γ: 90°
• Cell volume: 1585.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No