Information card for entry 7041701

Structure parameters

• Formula: C38 H31 B N9 O5 Tb
• Calculated formula: C38 H31 B N9 O5 Tb
• SMILES: [BH]12n3ccc4c5cccc[n]5[Tb]56([n]34)([n]3ccccc3c3ccn1[n]53)([n]1ccccc1c1ccn2[n]61)(OC(=O)c1ccccc1)(OC(=O)c1ccccc1)[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: 10.9879 ± 0.0016 Å
• b: 17.059 ± 0.002 Å
• c: 19.061 ± 0.003 Å
• α: 90°
• β: 102.377 ± 0.002°
• γ: 90°
• Cell volume: 3489.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No