Information card for entry 7054829

Structure parameters

• Formula: C47 H79 B N11 Sm
• Calculated formula: C47 H79 B N11 Sm
• SMILES: [Sm]1234([N]#CC)([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)(n1[n]3c(cc1C(C)C)C(C)C)n1[n]4c(cc1C(C)C)C(C)C
• 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: 13.9188 ± 0.0009 Å
• b: 16.8238 ± 0.0011 Å
• c: 21.9614 ± 0.0015 Å
• α: 90°
• β: 90.3416 ± 0.001°
• γ: 90°
• Cell volume: 5142.5 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0399
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No