Information card for entry 4024625

Structure parameters

• Formula: C27 H20
• Calculated formula: C27 H20
• SMILES: C12(c3ccccc3C(c3ccccc13)c1c2cccc1)Cc1ccccc1
• 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: 8.8352 ± 0.0004 Å
• b: 13.4061 ± 0.0007 Å
• c: 15.7051 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1860.2 ± 0.16 ų
• Cell temperature: 233 K
• Ambient diffraction temperature: 233 K
• Number of distinct elements: 2
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No