Information card for entry 4128241

Structure parameters

• Formula: C58 H44 F12 N12 Ni2 O P2
• Calculated formula: C54 H34 F12 N12 Ni2 P2
• SMILES: c1ccc2c3c4[n]5[Ni]67([n]13)([n]1c(cccc1c1[n]7cccc1)c1[n]6cccc1)[n]1c3c5c5c6c(ccc[n]6[Ni]678([n]5c4c4c2ccc[n]64)[n]2ccccc2c2[n]7c(ccc2)c2[n]8cccc2)c3ccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Using Redox-Active π Bridging Ligand as a Control Switch of Intramolecular Magnetic Interactions.
• Authors of publication: Ma, Xiaozhou; Suturina, Elizaveta A.; Rouzières, Mathieu; Platunov, Mikhail; Wilhelm, Fabrice; Rogalev, Andrei; Clérac, Rodolphe; Dechambenoit, Pierre
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 19
• Pages of publication: 7721 - 7725
• a: 8.9028 ± 0.0006 Å
• b: 20.1557 ± 0.0012 Å
• c: 15.2276 ± 0.0011 Å
• α: 90°
• β: 98.903 ± 0.003°
• γ: 90°
• Cell volume: 2699.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No