Information card for entry 7225278

Structure parameters

• Formula: C46 H64 Br3 Cl3 O9
• Calculated formula: C50.41 H40 Br3 Cl3 O4.53
• Title of publication: Synthesis, structural properties, electrophilic substitution reactions and DFT computational studies of calix[3]benzofurans
• Authors of publication: Islam, Md. Monarul; Akther, Thamina; Ikejiri, Yusuke; Matsumoto, Taisuke; Tanaka, Junji; Rahman, Shofiur; Georghiou, Paris Elias; Hughes, David L.; Redshaw, Carl; Yamato, Takehiko
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 15.4391 ± 0.0012 Å
• b: 15.4391 ± 0.0012 Å
• c: 31.782 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6560.8 ± 1.1 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No