Information card for entry 4024622

Structure parameters

• Formula: C26 H17 N O3
• Calculated formula: C26 H17 N O3
• SMILES: C12(c3ccccc3C(c3ccccc13)c1c2cccc1)Oc1ccc(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: 11.5872 ± 0.0006 Å
• b: 13.3959 ± 0.0007 Å
• c: 12.7941 ± 0.0007 Å
• α: 90°
• β: 103.744 ± 0.001°
• γ: 90°
• Cell volume: 1929.05 ± 0.18 ų
• Cell temperature: 233 K
• Ambient diffraction temperature: 233 K
• Number of distinct elements: 4
• 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: 0.0448
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No