Information card for entry 7053968

Structure parameters

• Common name: Compound 3
• Formula: C20 H22 Cl2 N2
• Calculated formula: C20 H22 Cl2 N2
• SMILES: Cl[C@@H](c1ccccc1)[C@@H](/N=C/C=N/[C@@H](C)[C@@H](Cl)c1ccccc1)C
• Title of publication: 1,4-Dialkyl-1,4-diazabutadienes: their reactions with aluminum and indium halides
• Authors of publication: Rojas-Sáenz, Héctor; Suárez-Moreno, Galdina V.; Ramos-García, Iris; Duarte-Hernández, Angélica M.; Mijangos, Edgar; Peña-Hueso, Adrián; Contreras, Rosalinda; Flores-Parra, Angelina
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 1
• Pages of publication: 391
• a: 5.6218 ± 0.0002 Å
• b: 26.6363 ± 0.0011 Å
• c: 6.831 ± 0.0002 Å
• α: 90°
• β: 113.898 ± 0.002°
• γ: 90°
• Cell volume: 935.2 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No