Information card for entry 4133786

Structure parameters

• Formula: C68 H94 N6 Sc2
• Calculated formula: C68 H94 N6 Sc2
• SMILES: [Sc]12345([N](=C(N1C(C)C)CCCC)C(C)C)(/C(=C(/[n+]1c6c([n]([Sc]789%10%11([N](=C(N7C(C)C)CCCC)C(C)C)[c]7([c]9([c]%10([c]%11([c]87C)C)C)C)C)c7c1cccc7)cccc6)c1ccccc1)c1ccccc1)[c]1([c]2([c]5([c]4([c]31C)C)C)C)C
• 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: 11.5768 ± 0.0003 Å
• b: 15.0488 ± 0.0004 Å
• c: 22.132 ± 0.0006 Å
• α: 109.736 ± 0.002°
• β: 92.258 ± 0.002°
• γ: 91.702 ± 0.002°
• Cell volume: 3622.66 ± 0.17 ų
• Cell temperature: 179.99 ± 0.11 K
• Ambient diffraction temperature: 179.99 ± 0.11 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No