Information card for entry 1504145

Structure parameters

• Formula: C40 H40
• Calculated formula: C40 H40
• SMILES: c12cc(ccc1c(cc1c2cc(c2ccc(cc12)c1ccc(C(C)(C)C)cc1)C)C)c1ccc(cc1)C(C)(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: 10.432 ± 0.0018 Å
• b: 11.282 ± 0.002 Å
• c: 13.32 ± 0.002 Å
• α: 102.375 ± 0.001°
• β: 92.892 ± 0.002°
• γ: 106.548 ± 0.002°
• Cell volume: 1457.4 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 2.59
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No