Information card for entry 2103050

Structure parameters

• Formula: C12 H8 Br F O
• Calculated formula: C12 H8 Br F O
• SMILES: c1(ccc(Br)cc1)Oc1cc(F)ccc1
• Title of publication: Effects of fluoro substitution on 4-bromodiphenyl ether (PBDE 3)
• Authors of publication: Klösener, J.; Swenson, D. C.; Robertson, L. W.; Luthe, G.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: 108 - 119
• a: 5.9477 ± 0.0007 Å
• b: 9.0635 ± 0.001 Å
• c: 19.481 ± 0.002 Å
• α: 90°
• β: 94.03 ± 0.005°
• γ: 90°
• Cell volume: 1047.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No