Information card for entry 7153397

Structure parameters

• Formula: C23 H17 Br
• Calculated formula: C23 H17 Br
• SMILES: c1cccc2C(c3ccccc3C=Cc12)/C=C(\Br)c1ccccc1
• Title of publication: Syntheses, X-ray crystal structures and reactivity of fluorenylidene- and dibenzosuberenylidene-allenes: convenient precursors to dispirotetracenes, di-indenotetracenes and 2-phenyl-11bH-dibenz[cd,h]azulene.
• Authors of publication: Banide, Emilie V.; O'Connor, Crystal; Fortune, Natasha; Ortin, Yannick; Milosevic, Sandra; Müller-Bunz, Helge; McGlinchey, Michael J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 17
• Pages of publication: 3997 - 4010
• a: 10.3403 ± 0.0012 Å
• b: 15.2026 ± 0.0018 Å
• c: 11.2081 ± 0.0013 Å
• α: 90°
• β: 106.127 ± 0.002°
• γ: 90°
• Cell volume: 1692.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0383
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No