Information card for entry 7205628

Structure parameters

• Formula: C64 H56 N6 O20 S4
• Calculated formula: C64 H56 N6 O20 S4
• SMILES: S(=O)(=O)([O-])c1cc2Cc3c(O)c(Cc4c(O)c(cc(S(=O)(=O)[O-])c4)Cc4c(O)c(Cc(c1)c2O)cc(S(=O)(=O)[O-])c4)cc(S(=O)(=O)[O-])c3.n1c2c3[nH+]cccc3ccc2ccc1.[nH+]1c2c3ncccc3ccc2ccc1.n1c2c3[nH+]cccc3ccc2ccc1.[OH2][H+][OH2].O.O
• Title of publication: Supramolecular versatility in the solid-state complexes of para-sulphonatocalix[4]arene with phenanthroline
• Authors of publication: Leśniewska, Barbara; Danylyuk, Oksana; Suwinska, Kinga; Wojciechowski, Tomasz; Coleman, Anthony W.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 3265
• a: 14.4679 ± 0.0009 Å
• b: 15.7447 ± 0.0007 Å
• c: 15.7561 ± 0.0009 Å
• α: 99.217 ± 0.003°
• β: 108.401 ± 0.002°
• γ: 112.951 ± 0.002°
• Cell volume: 2966.6 ± 0.3 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: 0.1381
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.2002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No