Information card for entry 1572423

Structure parameters

• Formula: C50 H75 N4 Sc3
• Calculated formula: C50 H75 N4 Sc3
• SMILES: [Sc]123456789([N]%10[Sc]%11%12%13%14%15([N]1#%10)([N]1[Sc]%10%16%17%18%19%20%21%22([N]%11#1)([c]1([c]%10([c]%16([c]%17([c]%181C)C)C)C)C)[c]1([c]%22([c]%21([c]%20([c]%191C)C)C)C)C)[c]1([c]%12([c]%13([c]%14([c]%151C)C)C)C)C)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C
• Title of publication: Dinitrogen reduction chemistry with scandium provides a complex with two side-on (N[double bond, length as m-dash]N)^2- ligands bound to one metal: (C₅Me₅)Sc[(µ-η²:η²-N₂)Sc(C₅Me₅)₂]₂.
• Authors of publication: Queen, Joshua D.; Rajabi, Ahmadreza; Goudzwaard, Quinn E.; Yuan, Qiong; Nguyen, Dang Khoa; Ziller, Joseph W.; Furche, Filipp; Xi, Zhenfeng; Evans, William J.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 39
• Pages of publication: 16069 - 16078
• a: 43.206 ± 0.008 Å
• b: 9.8953 ± 0.0019 Å
• c: 25.757 ± 0.005 Å
• α: 90°
• β: 119.166 ± 0.003°
• γ: 90°
• Cell volume: 9616 ± 3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No