Information card for entry 2242799

Structure parameters

• Chemical name: (Ethanol-κ<i>O</i>)bis(nitrato-κ^2^<i>O</i>,<i>O</i>'){μ-2,2'-[1,2-phenylenebis(nitrilomethanylylidene)]diphenolato-κ^4^<i>N</i>,<i>N</i>',<i>O</i>,<i>O</i>':κ^2^<i>O</i>,<i>O</i>'}{2,2'-[1,2-phenylenebis(nitrilomethanylylidene)]diphenolato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}discandium
• Formula: C42 H34 N6 O11 Sc2
• Calculated formula: C42 H34 N6 O11 Sc2
• SMILES: c12c(cccc1)[N]1=Cc3c(cccc3)[O]3[Sc]4561([N]2=Cc1c(cccc1)[O]4[Sc]1243([N](c3c(cccc3)[N]1=Cc1c(cccc1)O4)=Cc1c(cccc1)O2)[OH]CC)(ON(=[O]5)=O)ON(=[O]6)=O
• Title of publication: An unsymmetrical dinuclear scandium complex comprising salophen ligands [H~2~salophen = <i>N</i>,<i>N</i>'-bis(salicylidene)-1,2-phenylenediamine]
• Authors of publication: Lorenz, Volker; Liebing, Phil; Hilfert, Liane; Busse, Sabine; Edelmann, Frank T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• Pages of publication: 175 - 178
• a: 13.6092 ± 0.0003 Å
• b: 21.588 ± 0.0007 Å
• c: 26.5297 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7794.3 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes