Information card for entry 4133788

Structure parameters

• Formula: C53 H84 K N6 O7 Sc
• Calculated formula: C53 H84 K N6 O7 Sc
• SMILES: [Sc]123456(ON=NC(=C2c2ccccc2)c2ccccc2)([N](C(C)C)=C(N1C(C)C)CCCC)[c]1([c]4([c]5([c]6([c]31C)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: 10.7441 ± 0.0004 Å
• b: 25.3512 ± 0.0007 Å
• c: 21.2161 ± 0.0006 Å
• α: 90°
• β: 103.475 ± 0.003°
• γ: 90°
• Cell volume: 5619.7 ± 0.3 ų
• Cell temperature: 179.99 ± 0.1 K
• Ambient diffraction temperature: 179.99 ± 0.1 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: 0.0468
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No