Information card for entry 1517445

Structure parameters

• Formula: C104 H128 B Gd2 N6 O4
• Calculated formula: C104 H128 B Gd2 N6 O4
• SMILES: [Gd]123456789%10([n]%11ccccc%11c%11[n]1c(c1[n]%12[Gd]%13%14%15%16%17%18%19%20([n]%21ccccc%21c%11%12)([n]%11ccccc1%11)([c]1([c]%15([c]%14([c]%13([c]1%19C)C)C)C)C)[c]1([c]%16([c]%17([c]%18([c]1%20C)C)C)C)C)c1[n]2cccc1)([c]1([c]6([c]5([c]4([c]31C)C)C)C)C)[c]1([c]9([c]8([c]%10([c]71C)C)C)C)C.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Exchange coupling and magnetic blocking in dilanthanide complexes bridged by the multi-electron redox-active ligand 2,3,5,6-tetra(2-pyridyl)pyrazine
• Authors of publication: Demir, Selvan; Nippe, Michael; Gonzalez, Miguel I.; Long, Jeffrey R.
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 4701
• a: 16.4717 ± 0.0006 Å
• b: 17.8945 ± 0.0007 Å
• c: 18.2112 ± 0.0007 Å
• α: 115.277 ± 0.002°
• β: 98.616 ± 0.002°
• γ: 102.884 ± 0.002°
• Cell volume: 4545.2 ± 0.3 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: 0.0757
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No