Information card for entry 7153395

Structure parameters

• Formula: C23 H15 Br
• Calculated formula: C23 H15 Br
• SMILES: c1cccc2C(=C=C(Br)c3ccccc3)c3ccccc3C=Cc12
• 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: 6.1828 ± 0.0008 Å
• b: 9.6681 ± 0.0012 Å
• c: 27.58 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1648.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No