Information card for entry 4320299

Structure parameters

• Formula: C54 H44 B2 N12 Sm
• Calculated formula: C54 H44 B2 N12 Sm
• SMILES: [Sm]1234([n]5c(ccn5[BH](n5ccc(c6ccccc6)[n]15)n1ccc(c5ccccc5)[n]31)c1ccccc1)[n]1c(ccn1[BH](n1ccc(c3ccccc3)[n]21)n1ccc(c2ccccc2)[n]41)c1ccccc1
• 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: 11.295 ± 0.002 Å
• b: 11.8129 ± 0.0013 Å
• c: 10.8513 ± 0.0015 Å
• α: 103.539 ± 0.01°
• β: 112.828 ± 0.014°
• γ: 63.242 ± 0.013°
• Cell volume: 1188.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0375
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No