Information card for entry 1504144

Structure parameters

• Formula: C20 H14
• Calculated formula: C20 H16
• SMILES: c1c2c3ccccc3c(cc2c2ccccc2c1C)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: 7.9296 ± 0.0011 Å
• b: 11.5575 ± 0.0016 Å
• c: 14.399 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1319.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 2
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No