Information card for entry 1547461

Structure parameters

• Formula: C22 H28 Cl2 N8
• Calculated formula: C22 H28 Cl2 N8
• SMILES: [Cl-].[Cl-].[NH2+](C)Cc1nnn(c1c1n(nnc1C[NH2+]C)Cc1ccccc1)Cc1ccccc1
• 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: 10.14276 ± 0.00019 Å
• b: 10.2202 ± 0.0003 Å
• c: 11.6711 ± 0.0002 Å
• α: 79.961 ± 0.002°
• β: 89.7958 ± 0.0015°
• γ: 87.646 ± 0.002°
• Cell volume: 1190.3 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No