Information card for entry 7013159

Structure parameters

• Common name: Tetrakis(mu-2-S- phenylbutyrate)bis(hydoridotris(pyrazolyl)borate) didysprosium(iii)
• Chemical name: Tetrakis(μ-2-S-phenylbutyrate)bis(hydoridotris(pyrazolyl)borate) didysprosium(III)
• Formula: C58 H64 B2 Dy2 N12 O8
• Calculated formula: C58 H64 B2 Dy2 N12 O8
• SMILES: [Dy]123456([O]([Dy]789([O]2C(=[O]7)[C@@H](CC)c2ccccc2)([O]=C(O3)[C@@H](CC)c2ccccc2)(OC(=[O]4)[C@@H](CC)c2ccccc2)[n]2n(ccc2)[BH](n2[n]8ccc2)n2[n]9ccc2)C(=[O]1)[C@@H](CC)c1ccccc1)[n]1n(ccc1)[BH](n1[n]5ccc1)n1[n]6ccc1
• 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: 13.0708 ± 0.0013 Å
• b: 24.8098 ± 0.0018 Å
• c: 19.2494 ± 0.0018 Å
• α: 90°
• β: 103.903 ± 0.004°
• γ: 90°
• Cell volume: 6059.4 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1299
• Residual factor for significantly intense reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No