Information card for entry 1507388

Structure parameters

• Formula: C94.63 H61.25 Cl5.25 N4 O12 S2
• Calculated formula: C92 H58 N4 O12 S2
• SMILES: S1(=O)(=O)c2ccc(cc2)c2ccc(cc2)S(=O)(=O)c2ccc(cc2)Oc2cccc(c2)N2C(=O)c3ccc4C(=O)N(C(=O)c5ccc(C2=O)c3c45)c2cccc(c2)Oc2ccc1cc2.c1(c2ccc3cccc4ccc(cc1)c2c34)CNC(=O)c1cccc(c1)C(=O)NCc1c2ccc3cccc4ccc(cc1)c2c34
• Title of publication: Extreme complementarity in a macrocycle-tweezer complex.
• Authors of publication: Colquhoun, Howard M.; Zhu, Zhixue; Williams, David J.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 23
• Pages of publication: 4353 - 4356
• a: 14.4822 ± 0.001 Å
• b: 16.0135 ± 0.0011 Å
• c: 19.383 ± 0.002 Å
• α: 95.388 ± 0.008°
• β: 105.608 ± 0.007°
• γ: 97.577 ± 0.006°
• Cell volume: 4252 ± 0.6 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No