Information card for entry 4344440

Structure parameters

• Formula: C80 H80 Mn2 N8 O20 U2
• Calculated formula: C80 H80 Mn2 N8 O20 U2
• SMILES: C12CCCCCCC3=[O][U]45(=O)(=O)([O]=C(CCCCCCC6=[O][U]7(=O)(=O)([O]=1)(O2)(OC(=[O]7)CCCCCCC1=[O][Mn]27([n]8cccc9c8c8[n]7cccc8cc9)([n]7cccc8c7c7[n]2cccc7cc8)O1)O6)O4)(O3)OC(=[O]5)CCCCCCC1=[O][Mn]23([n]4cccc5c4c4[n]2cccc4cc5)([n]2cccc4c2c2[n]3cccc2cc4)O1
• 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: 9.1445 ± 0.0004 Å
• b: 14.1647 ± 0.0006 Å
• c: 16.8451 ± 0.0004 Å
• α: 107.852 ± 0.002°
• β: 98.155 ± 0.003°
• γ: 104.771 ± 0.002°
• Cell volume: 1950.02 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0405
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No