Information card for entry 7212667

Structure parameters

• Common name: 25,26,27,28-tetradodecoxycalix(4)arene
• Formula: C76 H120 O4
• Calculated formula: C76 H120 O4
• SMILES: O(c1c2Cc3c(OCCCCCCCCCCCC)c(Cc4c(OCCCCCCCCCCCC)c(Cc5c(OCCCCCCCCCCCC)c(Cc1ccc2)ccc5)ccc4)ccc3)CCCCCCCCCCCC
• Title of publication: Mapping out the diversity of interplay of O-alkylated calix[4]arenes
• Authors of publication: Martin, Adam D.; Sobolev, Alexandre N.; Raston, Colin L.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2666
• a: 16.2891 ± 0.0003 Å
• b: 43.0728 ± 0.0006 Å
• c: 19.5152 ± 0.0003 Å
• α: 90°
• β: 90.418 ± 0.002°
• γ: 90°
• Cell volume: 13691.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1027
• Residual factor for significantly intense reflections: 0.0894
• Weighted residual factors for significantly intense reflections: 0.234
• Weighted residual factors for all reflections included in the refinement: 0.255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No