Information card for entry 8102129

Structure parameters

• Chemical name: 25,26,27,28-tetrabenzyloxy-5,11,17,23-tert-butylcalix[4]arene
• Formula: C72 H80 O4
• Calculated formula: C72 H80 O4
• SMILES: C1c2cc(cc(c2OCc2ccccc2)Cc2cc(cc(c2OCc2ccccc2)Cc2cc(cc(c2OCc2ccccc2)Cc2cc(cc1c2OCc1ccccc1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Crystal structure of 25,26,27,28-tetrabenzyloxy-5,11,17,23-tert-butylcalix [4]arene, C~72~H~80~O~4~
• Authors of publication: Gruber, Tobias; Seichter, Wilhelm; Weber, Edwin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 3
• Pages of publication: 222 - 224
• a: 10.3709 ± 0.0003 Å
• b: 23.2467 ± 0.0006 Å
• c: 25.1444 ± 0.0007 Å
• α: 90°
• β: 92.66 ± 0.001°
• γ: 90°
• Cell volume: 6055.5 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1235
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No