Information card for entry 4320295

Structure parameters

• Formula: C30 H44 B2 N12 Sm
• Calculated formula: C30 H44 B2 N12 Sm
• SMILES: [BH]12n3c(cc(C)[n]3[Sm]34([n]5c(cc(C)n15)C)([n]1c(cc(C)n21)C)[n]1c(cc(C)n1[BH](n1c(cc(C)[n]31)C)n1c(cc(C)[n]41)C)C)C
• 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: 10.612 ± 0.002 Å
• b: 10.612 ± 0.002 Å
• c: 10.612 ± 0.002 Å
• α: 63.3 ± 0.02°
• β: 63.3 ± 0.02°
• γ: 63.3 ± 0.02°
• Cell volume: 906.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :R
• Hall space group symbol: -P 3*
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for all reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.0628
• Goodness-of-fit parameter for all reflections: 1.044
• Goodness-of-fit parameter for significantly intense reflections: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No