Information card for entry 4301121

Structure parameters

• Formula: C40 H60 B3 S7 U
• Calculated formula: C40 H60 B3 S7 U
• SMILES: [U]123456789([H][BH]([H]1)[H]2)([H][BH]([H]4)[H]3)[S]1CC[S]7CC[S]8CC[S]9CC[S]5CC[S]6CC1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.S1CCCC1
• Title of publication: Lanthanide(III) and Actinide(III) Complexes [M(BH4)2(THF)5][BPh4] and [M(BH4)2(18-crown-6)][BPh4] (M = Nd, Ce, U): Synthesis, Crystal Structure, and Density Functional Theory Investigation of the Covalent Contribution to Metal-Borohydride Bonding
• Authors of publication: Thérèse Arliguie; Lotfi Belkhiri; Salah-Eddine Bouaoud; Pierre Thuéry; Claude Villiers; Abdou Boucekkine; Michel Ephritikhine
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 221 - 230
• a: 17.9685 ± 0.0012 Å
• b: 12.0218 ± 0.0009 Å
• c: 20.6526 ± 0.0014 Å
• α: 90°
• β: 93.465 ± 0.004°
• γ: 90°
• Cell volume: 4453.1 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1227
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No