Information card for entry 4344437

Structure parameters

• Formula: C57 H66 N6 Ni O16 U2
• Calculated formula: C57 H66 N6 Ni O16 U2
• SMILES: C12=[O][U]345(=O)(=O)(O2)OC(=[O]3)CCCCCCCC2=[O][U]36(=O)(=O)(OC(=[O]3)CCCCCCC1)(O2)OC(=[O]6)CCCCCCCC(=[O]4)O5.[Ni]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1
• Title of publication: A New Form of Triple-Stranded Helicate Found in Uranyl Complexes of Aliphatic α,ω-Dicarboxylates.
• Authors of publication: Thuéry, Pierre; Harrowfield, Jack
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 22
• Pages of publication: 10539 - 10541
• a: 18.1944 ± 0.0002 Å
• b: 18.1944 ± 0.0002 Å
• c: 18.1944 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6023 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No