Information card for entry 7250219

Structure parameters

• Formula: C12 H7 Br Se
• Calculated formula: C12 H7 Br Se
• Title of publication: Tuning carbonyl interactions in dibenzochalcogenophenes
• Authors of publication: Höfmann, Lea; Wölper, Christoph; Huber, Alexander; Siera, Hannah; Daniliuc, Constantin G.; Haberhauer, Gebhard; Voskuhl, Jens
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 18
• Pages of publication: 2902 - 2909
• a: 17.2909 ± 0.0014 Å
• b: 4.0044 ± 0.0003 Å
• c: 14.8721 ± 0.0012 Å
• α: 90°
• β: 105.375 ± 0.0019°
• γ: 90°
• Cell volume: 992.89 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0286
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No