Information card for entry 4118897

Structure parameters

• Common name: (C5Me5)2Tb(BPh4)*C7H8
• Formula: C51 H58 B Tb
• Calculated formula: C51 H58 B Tb
• SMILES: [Tb]123456789([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)C)([c]1([c]5([c]6([c]7([c]81C)C)C)C)C)[CH]1=CC=CC=C1B(C1=[CH]9C=CC=C1)(c1ccccc1)c1ccccc1.Cc1ccccc1
• Title of publication: Exchange Coupling and Magnetic Blocking in Bipyrimidyl Radical-Bridged Dilanthanide Complexes
• Authors of publication: Selvan Demir; Joseph M. Zadrozny; Michael Nippe; Jeffrey R. Long
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 18546 - 18549
• a: 11.1431 ± 0.0013 Å
• b: 28.072 ± 0.004 Å
• c: 13.2834 ± 0.0016 Å
• α: 90°
• β: 98.086 ± 0.006°
• γ: 90°
• Cell volume: 4113.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0219
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections included in the refinement: 0.045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No