Information card for entry 7041698

Structure parameters

• Formula: C46 H51 B N9 O5 Tb
• Calculated formula: C46 H51 B N9 O5 Tb
• SMILES: [BH]12n3ccc4[n]3[Tb]35([n]6c(ccn26)c2cccc[n]32)([n]2c4cccc2)([n]2n1ccc2c1[n]5cccc1)(OC(=O)C12CC3CC(C1)CC(C3)C2)(OC(=O)C12CC3CC(C1)CC(C3)C2)[OH2]
• Title of publication: Crystal structures and intense luminescence of tris(3-(2'-pyridyl)-pyrazolyl)borate Tb(3+) and Eu(3+) complexes with carboxylate co-ligands.
• Authors of publication: Mikhalyova, Elena A.; Yakovenko, Anastasiya V.; Zeller, Matthias; Gavrilenko, Konstantin S.; Kiskin, Mikhail A.; Smola, Sergey S.; Dotsenko, Vladimir P.; Eremenko, Igor L.; Addison, Anthony W.; Pavlishchuk, Vitaly V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 11
• Pages of publication: 3457 - 3469
• a: 20.2 ± 0.003 Å
• b: 20.33 ± 0.003 Å
• c: 10.5545 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4334.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No