Information card for entry 4127378

Structure parameters

• Formula: C11 H13 N5 Ni O S4
• Calculated formula: C11 H13 N5 Ni O S4
• SMILES: [Ni]12(Sc3ncc[nH]c3=[S]2)[S]=c2[nH]ccnc2S1.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: 6.699 ± 0.001 Å
• b: 9.902 ± 0.0013 Å
• c: 12.655 ± 0.008 Å
• α: 90°
• β: 105.339 ± 0.01°
• γ: 90°
• Cell volume: 809.5 ± 0.5 ų
• Cell temperature: 296.1 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.55981 Å
• Diffraction radiation type: Synchrotron(SPring-8BL02B1)
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No