Information card for entry 1547460

Structure parameters

• Formula: C19 H15 Cl N2 O2
• Calculated formula: C19 H15 Cl N2 O2
• SMILES: Clc1cc2C(O)(C(=O)N(c2cc1)CC=C)c1c2ccccc2[nH]c1
• 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: 10.335 ± 0.0003 Å
• b: 31.4198 ± 0.001 Å
• c: 9.5959 ± 0.0003 Å
• α: 90°
• β: 90.414 ± 0.002°
• γ: 90°
• Cell volume: 3115.93 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No