Information card for entry 2230911

Structure parameters

• Chemical name: 25,26,27,28-Tetrakis(3-bromobenzyloxy)calix[4]arene
• Formula: C56 H44 Br4 O4
• Calculated formula: C56 H44 Br4 O4
• SMILES: Brc1cccc(c1)COc1c2cccc1Cc1cccc(c1OCc1cccc(c1)Br)Cc1c(c(Cc3c(c(C2)ccc3)OCc2cccc(c2)Br)ccc1)OCc1cccc(c1)Br
• Title of publication: 25,26,27,28-Tetrakis(3-bromobenzyloxy)calix[4]arene
• Authors of publication: Lee, Eunji; Moon, Suk-Hee; Kim, Tae Ho; Park, Ki-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1716
• a: 13.4377 ± 0.0008 Å
• b: 10.4789 ± 0.0007 Å
• c: 17.1666 ± 0.0012 Å
• α: 90°
• β: 103.822 ± 0.002°
• γ: 90°
• Cell volume: 2347.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes