Information card for entry 7063061

Structure parameters

• Formula: C16 H8 Br2 N2 O
• Calculated formula: C16 H8 Br2 N2 O
• SMILES: c1(cc(c(cc1)C#N)C#N)Oc1ccc(cc1)C=C(Br)Br
• Title of publication: gem-Dibromovinyl phthalonitriles: synthesis, structure elucidation, Hirshfeld surface analysis and energy framework calculations
• Authors of publication: Ali, Hasrat; van Lier, Johan E.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 14
• Pages of publication: 6350 - 6366
• a: 10.5579 ± 0.0018 Å
• b: 8.9875 ± 0.0015 Å
• c: 15.356 ± 0.003 Å
• α: 90°
• β: 96.755 ± 0.003°
• γ: 90°
• Cell volume: 1447 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0573
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No