Information card for entry 7246100

Structure parameters

• Chemical name: 2,5-bis(3-bromophenyl)furan
• Formula: C16 H10 Br2 O
• Calculated formula: C16 H10 Br2 O
• SMILES: Brc1cc(ccc1)c1oc(cc1)c1cc(Br)ccc1
• Title of publication: Solvent induced conformational polymorphism
• Authors of publication: Dyk, Konrad; Kinzhybalo, Vasyl; Czernel, Grzegorz; Grudziński, Wojciech; Horak, Yuriy; Butenko, Serhii; Kamiński, Daniel M.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 6
• Pages of publication: 971 - 980
• a: 8.278 ± 0.003 Å
• b: 13.527 ± 0.004 Å
• c: 12.503 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1400 ± 0.8 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0582
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No