Information card for entry 1559358

Structure parameters

• Formula: C55 H40 Cl2 O2
• Calculated formula: C55 H40 Cl2 O2
• SMILES: c12c3c4ccccc4c(c1C(=O)c1ccccc1c2c1c2c3c3ccccc3c(c2C(=O)c2ccccc12)c1c(C)cc(cc1C)C)c1c(cc(cc1C)C)C.C(Cl)Cl
• Title of publication: Synthesis, crystal structure and charge transport characteristics of stable <i>peri</i>-tetracene analogues.
• Authors of publication: Mamada, Masashi; Nakamura, Ryota; Adachi, Chihaya
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 552 - 558
• a: 14.5132 ± 0.0006 Å
• b: 21.9543 ± 0.0009 Å
• c: 12.9943 ± 0.0006 Å
• α: 90°
• β: 94.23 ± 0.004°
• γ: 90°
• Cell volume: 4129.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.069
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No