Information card for entry 7023123

Structure parameters

• Formula: C34 H52 B2 I N12 O U
• Calculated formula: C34 H52 B2 I N12 O U
• SMILES: [U]1234(I)([n]5n([BH](n6[n]1c(cc6C)C)n1[n]2c(cc1C)C)c(cc5C)C)[n]1n([BH](n2[n]3c(cc2C)C)n2[n]4c(cc2C)C)c(cc1C)C.C1CCCO1
• Title of publication: Crystal structure diversity in the bis[hydrotris(3,5-dimethylpyrazolyl)borate]iodouranium(III) complex: from neutral to cationic forms.
• Authors of publication: Antunes, Maria Augusta; Santos, Isabel C.; Bolvin, Hélène; Pereira, Laura C. J.; Mazzanti, Marinella; Marçalo, Joaquim; Almeida, Manuel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 24
• Pages of publication: 8861 - 8867
• a: 10.4623 ± 0.0004 Å
• b: 11.8183 ± 0.0005 Å
• c: 18.0014 ± 0.0007 Å
• α: 97.883 ± 0.002°
• β: 103.934 ± 0.002°
• γ: 94.987 ± 0.002°
• Cell volume: 2123.18 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No