Information card for entry 7013158

Structure parameters

• Common name: Tetrakis(mu-2- phenylbutyrate)bis(hydoridotris(pyrazolyl)borate) diytterbium(iii)
• Chemical name: Tetrakis(μ-2-phenylbutyrate)bis(hydoridotris(pyrazolyl)borate) diytterbium(III)
• Formula: C58 H64 B2 N12 O8 Yb2
• Calculated formula: C58 H64 B2 N12 O8 Yb2
• SMILES: [BH]12n3ccc[n]3[Yb]345([n]6n1ccc6)([n]1n2ccc1)[O]=C([C@@H](CC)c1ccccc1)O[Yb]12([O]=C([C@H](CC)c6ccccc6)O3)(OC(=[O]5)[C@@H](CC)c3ccccc3)([O]=C(O4)[C@H](CC)c3ccccc3)[n]3cccn3[BH](n3ccc[n]13)n1ccc[n]21
• Title of publication: Synthesis, X-ray structures and NIR chiroptical properties of a series of dinuclear lanthanide(III) complexes [Ln~2~{μ-(S- or RS-pba)}~4~(HBpz~3~)~2~]; novel configurational chirality due to non-bonding Ln⋯O interactions
• Authors of publication: Subhan, Md. Abdus; Suzuki, Takayoshi; Fuyuhiro, Akira; Kaizaki, Sumio
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 19
• Pages of publication: 3785 - 3791
• a: 11.551 ± 0.002 Å
• b: 12.222 ± 0.003 Å
• c: 12.6247 ± 0.0017 Å
• α: 80.159 ± 0.016°
• β: 68.3 ± 0.012°
• γ: 66.306 ± 0.016°
• Cell volume: 1515.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0753
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No