Information card for entry 4342714

Structure parameters

• Formula: C30 H30 B N10 O5 Tb
• Calculated formula: C30 H30 B N10 O5 Tb
• SMILES: [Tb]12345(OC(=O)C)([OH2])(OC(=O)C)[n]6ccccc6c6[n]1n(cc6)[BH](n1[n]3c(c3[n]2cccc3)cc1)n1[n]5c(c2[n]4cccc2)cc1.N#CC
• Title of publication: Manifestation of π-π Stacking Interactions in Luminescence Properties and Energy Transfer in Aromatically-Derived Tb, Eu and Gd Tris(pyrazolyl)borate Complexes.
• Authors of publication: Mikhalyova, Elena A.; Yakovenko, Anastasiya V.; Zeller, Matthias; Kiskin, Mikhail A.; Kolomzarov, Yuriy V.; Eremenko, Igor L.; Addison, Anthony W.; Pavlishchuk, Vitaly V.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 3125 - 3133
• a: 10.7529 ± 0.0019 Å
• b: 11.044 ± 0.002 Å
• c: 13.947 ± 0.003 Å
• α: 99.58 ± 0.002°
• β: 103.408 ± 0.002°
• γ: 93.715 ± 0.002°
• Cell volume: 1579.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0219
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.0499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No