Information card for entry 7120519

Structure parameters

• Formula: C12 H6 O3
• Calculated formula: C12 H6 O3
• SMILES: o1c2c(c3occc3c3occc23)cc1
• Title of publication: Benzotrifuran (BTFuran): a building block for π-conjugated systems
• Authors of publication: Ferreira, Renan B.; Figueroa, Jose M.; Fagnani, Danielle E.; Abboud, Khalil A.; Castellano, Ronald K.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 8.7768 ± 0.0004 Å
• b: 8.7768 ± 0.0004 Å
• c: 19.3349 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1289.87 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No