Information card for entry 1547466

Structure parameters

• Formula: C25 H23 Cl N2 O3 S
• Calculated formula: C25 H23 Cl N2 O3 S
• SMILES: C1(c2ccccc2N(C1=O)Cc1ccccc1)(c1c2ccc(cc2[nH]c1)Cl)O.CS(C)=O
• Title of publication: 5,5’-Bistriazoles as axially chiral, multidentate ligands: Synthesis, configurational stability and catalytic application of their scandium(III) complexes
• Authors of publication: Etayo, Pablo; Escudero, Eduardo Carmelo; Pericas, Miquel A.
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2017
• a: 9.1959 ± 0.0002 Å
• b: 11.7982 ± 0.0003 Å
• c: 21.0279 ± 0.0006 Å
• α: 90°
• β: 100.29 ± 0.003°
• γ: 90°
• Cell volume: 2244.73 ± 0.1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No