Information card for entry 2300728

Structure parameters

• Formula: C16 H10 Br2 O
• Calculated formula: C16 H10 Br2 O
• 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: 6.217 ± 0.003 Å
• b: 30.11 ± 0.008 Å
• c: 7.18 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1344.1 ± 0.9 ų
• Cell temperature: 99.9 ± 0.4 K
• Ambient diffraction temperature: 99.9 ± 0.4 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes