Information card for entry 1504139

Structure parameters

• Formula: C20 H14 Br2
• Calculated formula: C20 H14 Br2
• SMILES: Brc1ccc2c(c1)c1c(c3c(ccc(Br)c3)c(C)c1)cc2C
• 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: 9.4002 ± 0.0018 Å
• b: 12.978 ± 0.003 Å
• c: 6.5114 ± 0.0013 Å
• α: 90°
• β: 98.955 ± 0.002°
• γ: 90°
• Cell volume: 784.7 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No