Information card for entry 7131149

Structure parameters

• Formula: C36 H28 N2 S2
• Calculated formula: C36 H28 N2 S2
• SMILES: c1c2c(C(C)(C)c3cccc4c3N2c2ccccc2S4)cc2c1C(C)(C)c1cccc3c1N2c1ccccc1S3
• Title of publication: A double-helical S,C-bridged tetraphenyl-<i>para</i>-phenylenediamine and its persistent radical cation.
• Authors of publication: Harada, Kaho; Hasegawa, Chika; Matsumoto, Taisuke; Sugishita, Hiroki; Kitamura, Chitoshi; Higashibayashi, Shuhei; Hasegawa, Masashi; Suzuki, Shuichi; Kato, Shin-Ichiro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 10
• Pages of publication: 1301 - 1304
• a: 25.8351 ± 0.0009 Å
• b: 12.3566 ± 0.0005 Å
• c: 8.2933 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2647.5 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No