Information card for entry 7150187

Structure parameters

• Formula: C64 H64 O4
• Calculated formula: C64 H64 O4
• SMILES: O(c1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)c1ccccc1)c5OCCC)c1ccccc1)c4OCCC)c1ccccc1)c3OCCC)c1ccccc1)CCC
• Title of publication: Two structural types of 1,3-alternate tetrapropoxycalix[4]arene derivatives in the solid state.
• Authors of publication: Sýkora, Jan; Budka, Jan; Lhoták, Pavel; Stibor, Ivan; Císarová, Ivana
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 14
• Pages of publication: 2572 - 2578
• a: 14.921 ± 0.001 Å
• b: 18.436 ± 0.002 Å
• c: 19.88 ± 0.003 Å
• α: 90°
• β: 108.21 ± 0.01°
• γ: 90°
• Cell volume: 5194.8 ± 1.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0786
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No