Information card for entry 4087237

Structure parameters

• Formula: C76 H116 K N6 O6 Y
• Calculated formula: C76 H116 K N6 O6 Y
• SMILES: [Y]123456(N(C(=C)[CH]3=[C]5(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)N(C(=C)[CH]6=[C]4(N2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C.[K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]6CC[O]7CC8)CC[O]4CC[O]5CC9
• Title of publication: Reactivity of Homoleptic Dianionic β-Diketiminato-Supported Yttrium Complexes toward CS2: Construction of Neutral or Anionic Dihydropyridinethione
• Authors of publication: Zhang, Yin; Zhang, Jie; Hong, Qianquan; Weng, Linhong; Zhou, Xigeng
• Journal of publication: Organometallics
• Year of publication: 2017
• a: 20.559 ± 0.004 Å
• b: 18.095 ± 0.003 Å
• c: 23.55 ± 0.004 Å
• α: 90°
• β: 107.249 ± 0.002°
• γ: 90°
• Cell volume: 8367 ± 3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.1875
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.2037
• Weighted residual factors for all reflections included in the refinement: 0.2245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No