Information card for entry 7110720

Structure parameters

• Formula: C153.6 H234 Na6 O18.4
• Calculated formula: C153.6 H234 Na6 O18.4
• SMILES: [Na]12([O]34[Na]5([O]67[Na]8([O]1(c1c(C(c9c3c(C(C)(C)CC)cc(C(C)(C)CC)c9)c3c6c(C(C)(C)CC)cc(C(C)(C)CC)c3)cc(cc1C(C)(C)CC)C(C)(C)CC)[Na]1([O]38[Na]7([O]65[Na]4([O]21c1c(C(c2c3c(C(C)(C)CC)cc(C(C)(C)CC)c2)c2c6c(C(C)(C)CC)cc(C(C)(C)CC)c2)cc(cc1C(C)(C)CC)C(C)(C)CC)[O]=C1CC(C(=O)[C@@H](C1)C)(C)C)[O]=C1CC(C(=O)[C@@H](C1)C)(C)C)[O]=C1CC(C(=O)[C@H](C1)C)(C)C)[O]=C1CC(C(=O)[C@H](C1)C)(C)C)[O]=C1CC(C(=O)[C@@H](C1)C)(C)C)[O]=C1CC(C(=O)[C@H](C1)C)(C)C.OCC
• Title of publication: Selective binding of substrates using sodium salts of linked C3 symmetric aryl oxides
• Authors of publication: Dinger, Maarten B.; Scott, Michael J.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 24
• Pages of publication: 2525
• a: 19.9111 ± 0.0013 Å
• b: 15.5275 ± 0.001 Å
• c: 24.8733 ± 0.0016 Å
• α: 90°
• β: 91.051 ± 0.001°
• γ: 90°
• Cell volume: 7688.8 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1241
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.2032
• Weighted residual factors for all reflections included in the refinement: 0.2395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No