Information card for entry 1547459

Structure parameters

• Formula: C18 H16 N2 O2
• Calculated formula: C18 H16 N2 O2
• SMILES: N1(c2c(C(O)(C1=O)c1c3ccccc3n(c1)C)cccc2)C
• 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: 15.7795 ± 0.0013 Å
• b: 8.7261 ± 0.0008 Å
• c: 21.0431 ± 0.0019 Å
• α: 90°
• β: 101.069 ± 0.003°
• γ: 90°
• Cell volume: 2843.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0699
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No