Information card for entry 4127383

Structure parameters

• Formula: C18 H16 N6 Pd S4
• Calculated formula: C18 H16 N6 Pd S4
• SMILES: c12c(ncc[nH]1)S[Pd]1(Sc3c([nH]ccn3)=[S]1)[S]=2.c1ncccc1.c1ccccn1
• 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: 9.116 ± 0.0007 Å
• b: 11.69 ± 0.0009 Å
• c: 10.82 ± 0.0005 Å
• α: 90°
• β: 104.803 ± 0.004°
• γ: 90°
• Cell volume: 1114.78 ± 0.13 ų
• Cell temperature: 296.1 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.55981 Å
• Diffraction radiation type: Synchrotron(SPring-8BL02B1)
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No