Information card for entry 1558358

Structure parameters

• Formula: C98 H150 N12 O4 S4
• Calculated formula: C98 H150 N12 O4 S4
• SMILES: S=C1NCc2ccc(CNC(=S)Nc3c4[nH]c5c(NC(=S)NCc6ccc(CNC(=S)Nc7c8[nH]c9c(N1)cc(cc9c8cc(c7)C(C)(C)C)C(C)(C)C)cc6)cc(cc5c4cc(c3)C(C)(C)C)C(C)(C)C)cc2.[O-]C(=O)CCCCC(=O)[O-].[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Conformationally Adaptable Macrocyclic Receptors for Ditopic Anions: Analysis of Chelate Cooperativity in Aqueous Containing Media
• Authors of publication: Berry, Stuart N.; Qin, Lei; Lewis, William; Jolliffe, Katrina A.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 14.5133 ± 0.0007 Å
• b: 16.3538 ± 0.0007 Å
• c: 22.1946 ± 0.0008 Å
• α: 87.79 ± 0.003°
• β: 79.14 ± 0.004°
• γ: 67.556 ± 0.005°
• Cell volume: 4778.4 ± 0.4 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: 0.1645
• Residual factor for significantly intense reflections: 0.0868
• Weighted residual factors for significantly intense reflections: 0.2423
• Weighted residual factors for all reflections included in the refinement: 0.3401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No