Information card for entry 8100565

Structure parameters

• Formula: C41 H48 O6
• Calculated formula: C41 H46.586 O5.293
• Title of publication: Crystal structure of 5,17-di-t-butyl-25,26,27,28-tetrahydroxy-11,23- (3-oxo-pentano)-calix[4]arene hydrate, C~41~H~46~O~5~ · 0.29H~2~O
• Authors of publication: Paulus, E. F.; Boehmer, V.; O'Sullivan, P.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2002
• Journal volume: 217
• Journal issue: 1
• Pages of publication: 141 - 143
• a: 13.35 ± 0.003 Å
• b: 18.189 ± 0.004 Å
• c: 14.842 ± 0.003 Å
• α: 90°
• β: 94.54 ± 0.03°
• γ: 90°
• Cell volume: 3592.7 ± 1.3 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No