Information card for entry 2300727

Structure parameters

• Formula: C16 H10 Br2 O
• Calculated formula: C16 H10 Br2 O
• SMILES: Brc1cc(ccc1)c1oc(cc1)c1cc(Br)ccc1
• Title of publication: Bending the bonds: unveiling halogen interactions in the elastic polymorph of 2,5-bis(3-bromophenyl)furan
• Authors of publication: Dyk, Konrad; Kinzhybalo, Vasyl; Horak, Yuriy; Butenko, Serhii; Siczek, Miłosz; Kamiński, Daniel M.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2024
• Journal volume: 57
• Journal issue: 1
• a: 8.226 ± 0.003 Å
• b: 13.408 ± 0.004 Å
• c: 12.222 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1348 ± 0.8 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections included in the refinement: 0.0409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes