Information card for entry 4322819

Structure parameters

• Common name: bis(t-butylbenzo)benzo-21-crown-7 sodium perrhenate complex isopropanol solvate
• Formula: C35.5 H48 Na O11.5 Re
• Calculated formula: C35.5 H47.5 Na O11.5 Re
• SMILES: c12c(cccc2)[O]2CC[O]3c4c([O]5CC[O]6CC[O]7c8ccc(C(C)(C)C)cc8[O]8[Na]23567([O]1CC8)O[Re](=O)(=O)=O)ccc(C(C)(C)C)c4.C(O)(C)C
• Title of publication: Structural Aspects of Rubidium Ion Selectivity by Tribenzo-21-crown-71a
• Authors of publication: Jeffrey C. Bryan; Richard A. Sachleben; Jérôme M. Lavis; Matthew C. Davis; John H. Burns; Benjamin P. Hay
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 2749 - 2755
• a: 24.3 ± 0.005 Å
• b: 14.066 ± 0.003 Å
• c: 22.676 ± 0.005 Å
• α: 90°
• β: 108.06 ± 0.03°
• γ: 90°
• Cell volume: 7369 ± 3 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections: 0.1217
• Weighted residual factors for significantly intense reflections: 0.1044
• Goodness-of-fit parameter for all reflections: 1.027
• Goodness-of-fit parameter for significantly intense reflections: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No