Information card for entry 2001473

Structure parameters

• Common name: Tetrakis[(2-pyridylmethyl)oxy]calix[4]arene
• Chemical name: 25,26,27,28-Tetrakis[(2-pyridylmethyl)oxy]calix[4]arene
• Formula: C52 H44 N4 O4
• Calculated formula: C52 H44 N4 O4
• SMILES: c1ccc(nc1)COc1c2cccc1Cc1cccc(c1OCc1ccccn1)Cc1c(c(Cc3c(c(C2)ccc3)OCc2ccccn2)ccc1)OCc1ccccn1
• Title of publication: Structure of the partial cone conformer of 25,26,27,28-tetrakis[(2-pyridylmethyl)oxy]calix[4]arene
• Authors of publication: Ferguson, G.; Gallagher, J. F.; Pappalardo, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 8
• Pages of publication: 1537 - 1540
• a: 10.3739 ± 0.0005 Å
• b: 12.0037 ± 0.0006 Å
• c: 17.3827 ± 0.0009 Å
• α: 81.416 ± 0.004°
• β: 78.567 ± 0.004°
• γ: 78.379 ± 0.004°
• Cell volume: 2064.62 ± 0.18 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.169
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.054
• Goodness-of-fit parameter for significantly intense reflections: 1.3
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No