Information card for entry 7115031

Structure parameters

• Formula: C48 H40 N4 O16 S4
• Calculated formula: C48 H40 N4 O16 S4
• SMILES: c1(c2cc(cc1Cc1c(c(cc(c1)S(=O)(=O)[O-])Cc1c(c(cc(c1)S(=O)(=O)[O-])Cc1c(c(cc(c1)S(=O)(=O)[O-])C2)O)O)O)S(=O)(=O)[O-])O.c1c[nH+]ccc1c1cc[nH+]cc1.c1c[nH+]ccc1c1cc[nH+]cc1
• Title of publication: Non-covalent interactions exert extraordinary influence over conformation and properties of a well-known supramolecular building block
• Authors of publication: Barbour, Leonard J.; Atwood, Jerry L.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 19
• Pages of publication: 2020
• a: 11.8339 ± 0.0009 Å
• b: 11.8339 ± 0.0009 Å
• c: 14.9028 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2087 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No