Information card for entry 4320298

Structure parameters

• Formula: C50 H84 B2 N12 O2 Sm
• Calculated formula: C50 H84 B2 N12 O2 Sm
• SMILES: [Sm]1234([n]5c(C)c(c(C)n5[BH](n5c(c(c(C)[n]15)CC)C)n1c(c(c(C)[n]31)CC)C)CC)[n]1c(c(c(C)n1[BH](n1c(c(c(C)[n]21)CC)C)n1c(c(c(C)[n]41)CC)C)CC)C.C1CCCO1.C1CCCO1
• Title of publication: Synthesis and Structural Comparison of a Series of Divalent Ln(TpR,R')2 (Ln = Sm, Eu, Yb) and Trivalent Sm(TpMe2)2X (X = F, Cl, I, BPh4) Complexes
• Authors of publication: Anna C. Hillier; XingWang Zhang; Graham H. Maunder; Sung Ying Liu; Todd A. Eberspacher; Mathew V. Metz; Robert McDonald; Ângela Domingos; Noémia Marques; Victor W. Day; Andrea Sella; Josef Takats
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 5106 - 5116
• a: 11.0885 ± 0.0011 Å
• b: 11.3617 ± 0.001 Å
• c: 12.049 ± 0.0012 Å
• α: 83.9506 ± 0.0018°
• β: 67.7404 ± 0.0015°
• γ: 78.0655 ± 0.0017°
• Cell volume: 1373.9 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No