Information card for entry 2222465

Structure parameters

• Chemical name: 2-(4-Bromobenzyl)-5,11,17,23-tetra-<i>tert</i>-butyl-25,26,27,28- tetramethoxycalix[4]arene
• Formula: C55 H69 Br O4
• Calculated formula: C55 H69 Br O4
• SMILES: Brc1ccc(CC2c3c(OC)c(Cc4c(OC)c(cc(c4)C(C)(C)C)Cc4c(OC)c(Cc5c(OC)c2cc(c5)C(C)(C)C)cc(c4)C(C)(C)C)cc(c3)C(C)(C)C)cc1
• Title of publication: 2-(4-Bromobenzyl)-5,11,17,23-tetra-<i>tert</i>-butyl-25,26,27,28-tetramethoxycalix[4]arene
• Authors of publication: Fischer, Conrad; Lin, Guisheng; Seichter, Wilhelm; Weber, Edwin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1704
• a: 10.8146 ± 0.0005 Å
• b: 13.898 ± 0.0005 Å
• c: 18.0582 ± 0.0008 Å
• α: 86.473 ± 0.002°
• β: 80.442 ± 0.003°
• γ: 67.171 ± 0.002°
• Cell volume: 2466.82 ± 0.19 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes