Information card for entry 4085446

Structure parameters

• Formula: C59 H64 B3 Cl O16 Th
• Calculated formula: C59 H64 B3 Cl O16 Th
• SMILES: [Th]12345(Cl)([O]6[B]7(Oc8ccccc8O7)[O]5c5c([O]4[B]4([O]3c3c([O]2[B]2([O]1c1c6cccc1)Oc1ccccc1O2)cccc3)Oc1ccccc1O4)cccc5)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1.Cc1ccccc1
• Title of publication: Group 4 Lanthanide and Actinide Organometallic Inclusion Complexes
• Authors of publication: Das, Raj K.; Barnea, Eyal; Andrea, Tamer; Kapon, Moshe; Fridman, Natalia; Botoshansky, Mark; Eisen, Moris S.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 4
• Pages of publication: 742
• a: 9.836 ± 0.0003 Å
• b: 30.315 ± 0.0009 Å
• c: 19.082 ± 0.0004 Å
• α: 90°
• β: 102.109 ± 0.0017°
• γ: 90°
• Cell volume: 5563.2 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0836
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No