Information card for entry 7116773

Structure parameters

• Formula: C22 H30 N2 O22 U2
• Calculated formula: C22 H30 N2 O22 U2
• SMILES: C1(=O)O[U]23(=O)([OH2])([O]4C(C(=O)O[U]54([O]2C(C(=O)O3)(CC(=O)O)CC(=O)O5)(=O)([OH2])=O)(CC(=O)O)C1)=O.c1[nH+]cccc1.O.c1[nH+]cccc1.O
• Title of publication: Chemical controls on uranyl citrate speciation and the self-assembly of nanoscale macrocycles and sandwich complexes in aqueous solutions
• Authors of publication: M. Basile; D. K. Unruh; K. Gojdas; E. Flores; L. Streicher; T. Z. Forbes
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5306
• a: 6.7978 ± 0.0005 Å
• b: 9.8815 ± 0.0008 Å
• c: 11.7825 ± 0.0009 Å
• α: 100.662 ± 0.0023°
• β: 99.5051 ± 0.0023°
• γ: 91.0417 ± 0.0022°
• Cell volume: 766.15 ± 0.1 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.015
• Residual factor for significantly intense reflections: 0.0134
• Weighted residual factors for significantly intense reflections: 0.0321
• Weighted residual factors for all reflections included in the refinement: 0.0327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No