Information card for entry 4127611

Structure parameters

• Formula: C44 H82 N6 Sc2
• Calculated formula: C44 H82 N6 Sc2
• SMILES: [Sc]123456([N]7([Sc]89%11%12%13([N]17C)(N(C(=[N]9C(C)C)CCCC)C(C)C)[c]1([c]%11([c]%12([c]%13([c]81C)C)C)C)C)C)([N](=C(N2C(C)C)CCCC)C(C)C)[c]1([c]4([c]5([c]6([c]31C)C)C)C)C
• Title of publication: Scandium-Promoted Direct Conversion of Dinitrogen into Hydrazine Derivatives via N-C Bond Formation.
• Authors of publication: Lv, Ze-Jie; Huang, Zhe; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 22
• Pages of publication: 8773 - 8777
• a: 11.5267 ± 0.0002 Å
• b: 13.7143 ± 0.0003 Å
• c: 14.9888 ± 0.0003 Å
• α: 77.391 ± 0.002°
• β: 89.362 ± 0.002°
• γ: 89.452 ± 0.002°
• Cell volume: 2312.09 ± 0.08 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 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: 0.0381
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No