Information card for entry 2023205

Structure parameters

• Chemical name: Diethyl 4,4'-(diazene-1,2-diyl)bis(3,5-difluorobenzoate)
• Formula: C18 H14 F4 N2 O4
• Calculated formula: C18 H14 F4 N2 O4
• Title of publication: Synthesis, molecular and crystal structures of 4-amino-3,5-difluorobenzonitrile, ethyl 4-amino-3,5-difluorobenzoate, and diethyl 4,4′-(diazene-1,2-diyl)bis(3,5-difluorobenzoate)
• Authors of publication: Novikov, Egor M.; Guillen Campos, Jesus; Read de Alaniz, Javier; Fonari, Marina S.; Timofeeva, Tatiana V.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 8
• a: 4.6106 ± 0.0017 Å
• b: 8.839 ± 0.003 Å
• c: 10.969 ± 0.004 Å
• α: 99.33 ± 0.008°
• β: 99.431 ± 0.008°
• γ: 96.442 ± 0.007°
• Cell volume: 430.7 ± 0.3 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No