Information card for entry 7704264

Structure parameters

• Formula: C59 H70 B4 Gd2 N24 O4
• Calculated formula: C59 H70 B4 Gd2 N24 O4
• SMILES: [Gd]12345([O]=C(C)C(=C(O1)C)c1cccc(c1)C1=C(O[Gd]6789([O]=C1C)([n]1n(ccc1)[BH](n1[n]6ccc1)n1[n]7ccc1)[n]1n(ccc1)[BH](n1[n]8ccc1)n1[n]9ccc1)C)([n]1n(ccc1)[BH](n1[n]2ccc1)n1[n]3ccc1)[n]1n(ccc1)[BH](n1[n]4ccc1)n1[n]5ccc1.C1CC(CCC1)C
• Title of publication: Combination of single-molecule magnet behaviour and luminescence properties in a new series of lanthanide complexes with tris(pyrazolyl)borate and oligo(β-diketonate) ligands.
• Authors of publication: Mikhalyova, Elena A.; Zeller, Matthias; Jasinski, Jerry P.; Butcher, Raymond J.; Carrella, Luca M.; Sedykh, Alexander E.; Gavrilenko, Konstantin S.; Smola, Sergey S.; Frasso, Michael; Cazorla, Sebastian Calderon; Perera, Kuluni; Shi, Anni; Ranjbar, Habib G.; Smith, Casey; Deac, Alexandru; Liu, Youlin; McGee, Sean M.; Dotsenko, Vladimir P.; Kumke, Michael U.; Müller-Buschbaum, Klaus; Rentschler, Eva; Addison, Anthony W.; Pavlishchuk, Vitaly V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 23
• Pages of publication: 7774 - 7789
• a: 15.4419 ± 0.0006 Å
• b: 15.4442 ± 0.0006 Å
• c: 16.9108 ± 0.0007 Å
• α: 75.8661 ± 0.0014°
• β: 79.6313 ± 0.0014°
• γ: 74.4742 ± 0.0012°
• Cell volume: 3739.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0673
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No