Information card for entry 7052032

Structure parameters

• Formula: C60 H92 N8 O26 S6
• Calculated formula: C60 H92 N8 O26 S6
• SMILES: c12cc(cc(c1O)Cc1cc(cc(c1O)Cc1cc(cc(c1O)Cc1cc(cc(c1O)Cc1cc(cc(c1O)Cc1cc(cc(c1O)C2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].C[NH2+]C.C[NH2+]C.C[NH2+]C.CN(C)C=O.C(=O)N(C)C.C[NH2+]C.C[NH2+]C.C[NH2+]C
• Title of publication: Stepped layers in the complexes of para-sulfonatocalix[6]arene with dimethylammonium and bis-6-aminohexylammonium cations
• Authors of publication: Lazar, Adina N.; Danylyuk, Oksana; Suwinska, Kinga; Kassab, Rima; Coleman, Anthony W.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 12
• Pages of publication: 2116
• a: 12.2408 ± 0.0005 Å
• b: 12.442 ± 0.0005 Å
• c: 12.8054 ± 0.0005 Å
• α: 87.975 ± 0.002°
• β: 70.696 ± 0.002°
• γ: 75.688 ± 0.002°
• Cell volume: 1781.19 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No