Information card for entry 4112509

Structure parameters

• Formula: C72 H69 B3 O12 S Th
• Calculated formula: C72 H57 B3 O12 S Th
• SMILES: [Th]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]7c4ccccc4[O]6[B]4([O]5c5c1cccc5)Oc1ccccc1O4)Oc1c(cccc1)O3)cccc2)[S](C)C.c1ccccc1.c1ccccc1.c1ccccc1.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: 14.517 ± 0.0002 Å
• b: 14.562 ± 0.0002 Å
• c: 16.604 ± 0.0003 Å
• α: 68.92 ± 0.0007°
• β: 82.401 ± 0.0007°
• γ: 87.837 ± 0.0009°
• Cell volume: 3246.19 ± 0.09 ų
• Cell temperature: 230 ± 0.2 K
• Ambient diffraction temperature: 230 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No