Information card for entry 2229490

Structure parameters

• Chemical name: 5,11,17,23-Tetrakis(chloromethyl)-25,26,27,28-tetrapropoxycalix[4]arene
• Formula: C44 H52 Cl4 O4
• Calculated formula: C44 H52 Cl4 O4
• SMILES: CCCOc1c2cc(cc1Cc1cc(CCl)cc(c1OCCC)Cc1c(c(Cc3c(c(C2)cc(CCl)c3)OCCC)cc(c1)CCl)OCCC)CCl
• Title of publication: 5,11,17,23-Tetrakis(chloromethyl)-25,26,27,28-tetrapropoxycalix[4]arene
• Authors of publication: Kutter, Felix; Düker, Matthias H.; Zeller, Matthias; Azov, Vladimir A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o728 - o729
• a: 23.104 ± 0.003 Å
• b: 11.5871 ± 0.0015 Å
• c: 17.618 ± 0.002 Å
• α: 90°
• β: 117.655 ± 0.002°
• γ: 90°
• Cell volume: 4177.7 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.1188
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9738
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes