Information card for entry 7050760

Structure parameters

• Formula: C44 H69 N O11 U
• Calculated formula: C44 H44 N O11 U
• Title of publication: Trigonal versus tetragonal or pentagonal coordination of the uranyl ion by hexahomotrioxacalix[3]arenes: solid state and solution investigations
• Authors of publication: Masci, Bernardo; Nierlich, Martine; Thuéry, Pierre
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 1
• Pages of publication: 120
• a: 19.3226 ± 0.0007 Å
• b: 16.4355 ± 0.0007 Å
• c: 14.1831 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4504.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No