Information card for entry 2017799

Structure parameters

• Chemical name: <i>catena</i>-Poly[thorium(IV)-tetrakis(μ~2~-3-carboxyadamantane-1- carboxylato)]
• Formula: C48 H60 O16 Th
• Calculated formula: C48 H60 O16 Th
• SMILES: [Th]123(OC(=O)C45CC6(C[C@@H](C[C@H](C4)C6)C5)C(=O)O)(OC(=O)C45CC6(C[C@@H](C[C@H](C4)C6)C5)C(=O)O)(OC(=O)C45CC6(C[C@@H](C[C@H](C4)C6)C5)C(=O)O)(OC(=O)C45CC6(C[C@@H](C[C@H](C4)C6)C5)C(=O)O)[O]=C(O)C45CC6(C[C@@H](C[C@H](C4)C6)C5)C(=O)O[Th](OC(=O)C45CC6(C[C@@H](C[C@H](C4)C6)C5)C(=[O]1)O)(OC(=O)C14CC5(C[C@@H](C[C@H](C1)C5)C4)C(=[O]2)O)OC(=O)C12CC4(C[C@@H](C[C@H](C1)C4)C2)C(=[O]3)O
• Title of publication: <i>catena</i>-Poly[thorium(IV)-tetrakis(μ~2~-3-carboxyadamantane-1-carboxylato)]: a quadruple helical strand driven by a synergy of coordination and hydrogen bonding
• Authors of publication: Nazarenko, Olga M.; Rusanova, Julia A.; Krautscheid, Harald; Domasevitch, Konstantin V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: m276 - m279
• a: 16.8182 ± 0.0009 Å
• b: 16.8182 ± 0.0009 Å
• c: 7.524 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2128.2 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 79
• Hermann-Mauguin space group symbol: I 4
• Hall space group symbol: I 4
• Residual factor for all reflections: 0.0191
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0356
• Weighted residual factors for all reflections included in the refinement: 0.0356
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes