Information card for entry 4339296

Structure parameters

• Formula: C18 H30 B F4 N2 Na O4
• Calculated formula: C18 H30 B F4 N2 Na O4
• SMILES: C1C[O]2CC[O]3CC[O]4[Na]5623([F][B](F)(F)[F]6)[N]1(c1ccc(cc1)N(C)C)CC[O]5CC4
• Title of publication: Wurster's crowns: a comparative study of ortho- and para-phenylenediamine-containing macrocyclic receptors.
• Authors of publication: Sibert, John W.; Forshee, Philip B.; Hundt, Greg R.; Sargent, Andrew L.; Bott, Simon G.; Lynch, Vincent
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 25
• Pages of publication: 10913 - 10925
• a: 8.161 ± 0.002 Å
• b: 12.543 ± 0.003 Å
• c: 21.773 ± 0.004 Å
• α: 90°
• β: 96.29 ± 0.03°
• γ: 90°
• Cell volume: 2215.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0977
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections: 0.1517
• Weighted residual factors for significantly intense reflections: 0.1338
• Goodness-of-fit parameter for all reflections: 1.001
• Goodness-of-fit parameter for significantly intense reflections: 1.229
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No