Information card for entry 4024623

Structure parameters

• Formula: C26 H18 S
• Calculated formula: C26 H18 S
• SMILES: S(C12c3ccccc3C(c3ccccc13)c1c2cccc1)c1ccccc1
• Title of publication: Evidence for Effective p(Z)-π(Ar) Conjugations (Z = S, Se, and Te, as Well as Z = O) in 9-(Arylchalcogenyl)triptycenes: Experimental and Theoretical Investigations
• Authors of publication: Satoko Hayashi; Takashi Nakamoto; Mao Minoura; Waro Nakanishi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 4763 - 4771
• a: 9.8749 ± 0.0012 Å
• b: 15.454 ± 0.002 Å
• c: 12.2626 ± 0.0016 Å
• α: 90°
• β: 93.331 ± 0.001°
• γ: 90°
• Cell volume: 1868.2 ± 0.4 ų
• Cell temperature: 233 K
• Ambient diffraction temperature: 233 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No