Information card for entry 4112510

Structure parameters

• Formula: C54 H51 B3 O12 S U
• Calculated formula: C54 H51 B3 O12 S U
• SMILES: [U]123456789([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)C)([O]1[B]2(Oc3c(cccc3)O2)[O]9c2c([O]8[B]3([O]7c4c([O]6[B]6([O]5c5c1cccc5)Oc1ccccc1O6)cccc4)Oc1ccccc1O3)cccc2)[S](C)C.c1ccccc1
• Title of publication: Formation of Inclusion Organoactinide Complexes with Boron-Containing Macrocycles
• Authors of publication: Eyal Barnea; Tamer Andrea; Moshe Kapon; Moris S. Eisen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 5066 - 5067
• a: 17.383 ± 0.0003 Å
• b: 16.774 ± 0.0004 Å
• c: 18.284 ± 0.0004 Å
• α: 90°
• β: 107.866 ± 0.0007°
• γ: 90°
• Cell volume: 5074.2 ± 0.19 ų
• Cell temperature: 230 ± 0.2 K
• Ambient diffraction temperature: 230 ± 0.2 K
• Number of distinct elements: 6
• 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: 0.0925
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No