Information card for entry 4024624

Structure parameters

• Formula: C26 H17 N O2 S
• Calculated formula: C26 H17 N O2 S
• SMILES: C12(c3ccccc3C(c3ccccc13)c1c2cccc1)Sc1ccc(cc1)N(=O)=O
• 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: 8.0498 ± 0.0004 Å
• b: 14.0184 ± 0.0007 Å
• c: 34.4239 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3884.6 ± 0.3 ų
• Cell temperature: 233 K
• Ambient diffraction temperature: 233 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No