Information card for entry 7248089

Structure parameters

• Formula: C21 H30 N10 O21 Th
• Calculated formula: C21 H30 N10 O21 Th
• SMILES: [Th]123456([O]=N(=O)O1)([O]=N(O2)=O)([O]=N(=O)O3)(ON(=[O]4)=O)(ON(=[O]5)=O)ON(=[O]6)=O.N(=O)(=O)[O-].[nH+]1cc(C)cc(C)c1.[nH+]1cc(C)cc(C)c1.[nH+]1cc(C)cc(C)c1
• Title of publication: Structural chemistry of penta- and hexanitrato thorium(iv) complexes isolated using N–H donors
• Authors of publication: Shore, Madeline C.; Nicholas, Aaron D.; Vasiliu, Monica; Edwards, Kyle C.; de Melo, Gabriel F.; Bertke, Jeffery A.; Dixon, David A.; Knope, Karah E.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 10
• Pages of publication: 1380 - 1398
• a: 11.1786 ± 0.0009 Å
• b: 18.1915 ± 0.0015 Å
• c: 16.9407 ± 0.0014 Å
• α: 90°
• β: 93.437 ± 0.003°
• γ: 90°
• Cell volume: 3438.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No