Information card for entry 4133789

Structure parameters

• Formula: C39 H74 K N10 O6 Sc
• Calculated formula: C39 H74 K N10 O6 Sc
• SMILES: [Sc]12345(N=N#N)(N=N#N)([N](=C(N1C(C)C)CCCC)C(C)C)[c]1([c]2([c]5([c]4([c]31C)C)C)C)C.[K]1234567[O]8CC[O]1CC[N]16CC[O]4CC[O]5CC[N]7(CC8)CC[O]3CC[O]2CC1
• 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: 10.4972 ± 0.0003 Å
• b: 31.6651 ± 0.0007 Å
• c: 14.7793 ± 0.0003 Å
• α: 90°
• β: 101.47 ± 0.002°
• γ: 90°
• Cell volume: 4814.5 ± 0.2 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No