Information card for entry 7229594

Structure parameters

• Formula: C26.5 H15.5 Cl1.5 N O S2
• Calculated formula: C26.5 H15.5 Cl1.5 N O S2
• SMILES: ClC(Cl)Cl.s1c2n(c3sc4c(c3c2c2c3ccccc3ccc12)c1ccccc1cc4)C(=O)C
• Title of publication: Synthesis and properties of [7]helicene and [7]helicene-like compounds with a cyclopenta[1,2-b:4,3-b']dithiophene or dithieno[2,3-b:3',2'-d]heterole skeleton.
• Authors of publication: Uematsu, K.; Noguchi, K.; Nakano, K.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 5
• Pages of publication: 3286 - 3295
• a: 12.1314 ± 0.0002 Å
• b: 12.3033 ± 0.0002 Å
• c: 14.3697 ± 0.0003 Å
• α: 83.5273 ± 0.0007°
• β: 85.5012 ± 0.0007°
• γ: 81.3505 ± 0.0007°
• Cell volume: 2102.73 ± 0.07 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1837
• Weighted residual factors for all reflections included in the refinement: 0.1917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No