Information card for entry 7248081

Structure parameters

• Formula: C30 H34 N14 O28 Th
• Calculated formula: C30 H34 N14 O28 Th
• SMILES: [Th]12345([O]=N(O1)=O)([O]=N(=O)O2)([O]=N(=O)O3)(ON(=[O]4)=O)(ON(=[O]5)=O)([OH2])[OH2].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O.O.[nH+]1ccccc1c1nc(ccc1)c1[nH+]cccc1.[nH+]1ccccc1c1nc(ccc1)c1[nH+]cccc1
• 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: 9.1818 ± 0.0008 Å
• b: 15.7857 ± 0.0013 Å
• c: 16.523 ± 0.002 Å
• α: 68.362 ± 0.004°
• β: 89.898 ± 0.004°
• γ: 75.32 ± 0.002°
• Cell volume: 2142.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0302
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections included in the refinement: 0.0417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No