Information card for entry 1504143

Structure parameters

• Formula: C20 H14 Br2
• Calculated formula: C20 H14 Br2
• SMILES: Brc1ccc2c(c1)c(cc1c3ccc(Br)cc3c(cc21)C)C
• Title of publication: Concise synthesis of halogenated chrysenes ([4]phenacenes) that favor pi-stack packing in single crystals.
• Authors of publication: Isobe, Hiroyuki; Hitosugi, Shunpei; Matsuno, Taisuke; Iwamoto, Takeaki; Ichikawa, Junji
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 17
• Pages of publication: 4026 - 4028
• a: 4.8281 ± 0.0008 Å
• b: 20.915 ± 0.004 Å
• c: 7.4401 ± 0.0013 Å
• α: 90°
• β: 90.051 ± 0.002°
• γ: 90°
• Cell volume: 751.3 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0263
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.049
• Goodness-of-fit parameter for all reflections included in the refinement: 2.678
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No