Information card for entry 2010405

Structure parameters

• Formula: C54 H54 O12
• Calculated formula: C54 H54 O12
• SMILES: CCOC(=O)COc1c2COCc3cc(cc(c3OCC(=O)OCC)COCc3c(c(COCc1cc(c2)c1ccccc1)cc(c3)c1ccccc1)OCC(=O)OCC)c1ccccc1
• Title of publication: 7,15,23-Triphenyl-25,26,27-triethylester-2,3,10,11,18,19-hexahomo-3,9,11-trioxacalix[3]arene in a Partial-Cone Conformation
• Authors of publication: Khrifi, Saad; Guelzim, Abdelhalim; Baert, Francois; Mussrabi, Mamoun; Asfari, Zouhair; Vicens, Jacques
• Journal of publication: Acta Crystallographica, Section C: Crystal Structure Communications
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 1
• Pages of publication: 153 - 157
• a: 16.15 ± 0.006 Å
• b: 16.842 ± 0.009 Å
• c: 19.599 ± 0.007 Å
• α: 69.02 ± 0.05°
• β: 80.85 ± 0.04°
• γ: 70.91 ± 0.06°
• Cell volume: 4698 ų
• Cell temperature: 293 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.059
• Diffraction radiation wavelength: 0.71063 Å
• Diffraction radiation type: MoKα
• Duplicate of: 2003172
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No