Information card for entry 2017744

Structure parameters

• Chemical name: poly[[(μ~3~-adamantane-1,3-dicarboxylato)aquadioxidouranium(VI)] monohydrate]
• Formula: C12 H18 O8 U
• Calculated formula: C12 H18 O8 U
• SMILES: [U]12([OH2])(=O)(=O)[O]=C(O1)C13CC4(CC(C1)CC(C3)C4)C(O[U]13([OH2])(=O)(=O)[O]=C(O1)C14CC5(CC(C1)CC(C4)C5)C(O2)=O)=[O][U]12([OH2])(=O)(=O)[O]=C(O1)C14CC5(CC(C1)CC(C4)C5)C(=O)O[U]1([OH2])(=O)(=O)[O]=C(O1)C45CC6(CC(C4)CC(C5)C6)C(O2)=[O]3.O.O.O.O
• Title of publication: A new adamantanecarboxylate coordination polymer: poly[[(μ~3~-adamantane-1,3-dicarboxylato)aquadioxidouranium(VI)] monohydrate]
• Authors of publication: Rusanova, Julia A.; Rusanov, Eduard B.; Domasevitch, Konstantin V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m207 - m210
• a: 24.254 ± 0.002 Å
• b: 6.7855 ± 0.0006 Å
• c: 20.2586 ± 0.0016 Å
• α: 90°
• β: 116.549 ± 0.004°
• γ: 90°
• Cell volume: 2982.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes