Information card for entry 4116507

Structure parameters

• Formula: C53 H67 B2 N12 Sm
• Calculated formula: C53 H67 B2 N12 Sm
• SMILES: [Sm]1234567([n]8n(c(cc8C)C)[BH](n8[n]1c(cc8C)C)n1[n]2c(cc1C)C)([n]1n(c(cc1C)C)[BH](n1[n]3c(cc1C)C)n1nc(cc1C)C)[cH]1[cH]4[cH]5[cH]6[cH]71.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Unprecedented Transformation of a Hydrotris(pyrazolyl)borate Ligand at a Metal Center: Synthesis and Rearrangement of the First Mixed Tp/Cp Lanthanide Complex, Sm(TpMe2)2(Cp)
• Authors of publication: I. Lopes; G. Y. Lin; A. Domingos; R. McDonald; N. Marques; J. Takats
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 8110 - 8111
• a: 9.8344 ± 0.0011 Å
• b: 15.8217 ± 0.0016 Å
• c: 18.058 ± 0.002 Å
• α: 103.464 ± 0.002°
• β: 106.315 ± 0.002°
• γ: 90.169 ± 0.002°
• Cell volume: 2615.5 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1089
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No