Information card for entry 4133790

Structure parameters

• Formula: C51 H84 K N4 O6 S2 Sc
• Calculated formula: C51 H84 K N4 O6 S2 Sc
• SMILES: [Sc]12345(Sc6ccccc6)(Sc6ccccc6)([N](=C(N1C(C)C)CCCC)C(C)C)[c]1([c]3([c]4([c]5([c]21C)C)C)C)C.[K]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9
• Title of publication: Well-Defined Scandacyclopropenes: Synthesis, Structure, and Reactivity.
• Authors of publication: Lv, Ze-Jie; Huang, Zhe; Shen, Jinghang; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 51
• Pages of publication: 20547 - 20555
• a: 10.3841 ± 0.0003 Å
• b: 13.5846 ± 0.0003 Å
• c: 22.4918 ± 0.0006 Å
• α: 77.35 ± 0.002°
• β: 89.627 ± 0.002°
• γ: 85.456 ± 0.002°
• Cell volume: 3085.84 ± 0.14 ų
• Cell temperature: 179.98 ± 0.1 K
• Ambient diffraction temperature: 179.98 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No