Information card for entry 7109539

Structure parameters

• Formula: C40 H46 O4
• Calculated formula: C40 H46 O4
• SMILES: c12Cc3ccc4c(Cc5c4ccc(Cc4cccc(Cc(ccc1)c2OCCC)c4OCCC)c5OCCC)c3OCCC
• Title of publication: meta-Bridged calix[4]arenes: a straightforward synthesis via organomercurial chemistry
• Authors of publication: Karolina Flidrova; Petr Slavik; Vaclav Eigner; Hana Dvorakova; Pavel Lhotak
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6749
• a: 10.6165 ± 0.0002 Å
• b: 11.788 ± 0.0003 Å
• c: 14.3411 ± 0.0003 Å
• α: 100.747 ± 0.0019°
• β: 110.181 ± 0.002°
• γ: 92.247 ± 0.0019°
• Cell volume: 1644.55 ± 0.07 ų
• Cell temperature: 120 ± 0.14 K
• Ambient diffraction temperature: 120 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 all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for significantly intense reflections: 2.46
• Goodness-of-fit parameter for all reflections included in the refinement: 2.38
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No