Information card for entry 1572660

Structure parameters

• Chemical name: (μ-pyrazine radical anion)-tetrakis(pentamethylcyclopentadienyl) -bis(tetrahydrofuran)-gadoliniumium(III) tetraphenylborate unknown solvate
• Formula: C76 H100 B Gd2 N2 O2
• Calculated formula: C76 H100 B Gd2 N2 O2
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c1[n](cc[n](c1)[Gd]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)([O]1CCCC1)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C)[Gd]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)([O]1CCCC1)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C
• Title of publication: Hard single-molecule magnet behavior and strong magnetic coupling in pyrazinyl radical-bridged lanthanide metallocenes
• Authors of publication: Bajaj, Neha; Mavragani, Niki; Kitos, Alexandros A.; Chartrand, Daniel; Maris, Thierry; Mansikkamäki, Akseli; Murugesu, Muralee
• Journal of publication: CHEM
• Year of publication: 2024
• Journal volume: 10
• Pages of publication: 2484 - 2499
• a: 15.6446 ± 0.001 Å
• b: 20.4132 ± 0.0013 Å
• c: 24.9024 ± 0.0015 Å
• α: 90°
• β: 96.161 ± 0.003°
• γ: 90°
• Cell volume: 7906.8 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No