Information card for entry 7054828

Structure parameters

• Formula: C56 H95 B2 N13 Sm
• Calculated formula: C56 H95 B2 N13 Sm
• SMILES: [Sm]1234([n]5n(c(cc5C(C)C)C(C)C)[BH](n5[n]1c(cc5C(C)C)C(C)C)n1[n]2c(cc1C(C)C)C(C)C)[n]1n(c(cc1C(C)C)C(C)C)[BH](n1[n]3c(cc1C(C)C)C(C)C)n1[n]4c(cc1C(C)C)C(C)C.N#CC
• Title of publication: Investigation of the “bent sandwich-like” divalent lanthanide hydro-tris(pyrazolyl)borates Ln(TpiPr2)2(Ln = Sm, Eu, Tm, Yb)
• Authors of publication: Kühling, Marcel; Wickleder, Claudia; Ferguson, Michael J.; Hrib, Cristian G.; McDonald, Robert; Suta, Markus; Hilfert, Liane; Takats, Josef; Edelmann, Frank T.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 10
• Pages of publication: 7617
• a: 12.9942 ± 0.001 Å
• b: 13.6332 ± 0.001 Å
• c: 20.9744 ± 0.0016 Å
• α: 104.267 ± 0.0008°
• β: 94.869 ± 0.0008°
• γ: 115.641 ± 0.0007°
• Cell volume: 3167.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0334
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No