Information card for entry 7704256

Structure parameters

• Formula: C53 H60 B4 Dy2 N24 O4
• Calculated formula: C53 H60 B4 Dy2 N24 O4
• SMILES: c1cc[n]2n1[BH]1n3ccc[n]3[Dy]3452([n]2cccn12)([n]1cccn1[BH](n1ccc[n]31)n1ccc[n]41)OC(=C(C(C)=[O]5)C1=C(C)O[Dy]2345([n]6cccn6[BH](n6ccc[n]26)n2ccc[n]32)([n]2cccn2[BH](n2ccc[n]42)n2ccc[n]52)[O]=C1C)C.c1(ccccc1)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: 13.3869 ± 0.0004 Å
• b: 15.1537 ± 0.0005 Å
• c: 17.5408 ± 0.0006 Å
• α: 108.845 ± 0.0013°
• β: 107.205 ± 0.0012°
• γ: 93.7594 ± 0.0014°
• Cell volume: 3165.41 ± 0.18 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: 0.0741
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No