Information card for entry 4313851

Structure parameters

• Formula: C49 H51 B2 F8 N4 P3 Re
• Calculated formula: C49 H51 B2 F8 N4 P3 Re
• SMILES: [Re]12([P](c3ccccc3)(CC(C[P]2(c2ccccc2)c2ccccc2)(C[P]1(c1ccccc1)c1ccccc1)C)c1ccccc1)([N]#CC)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C
• Title of publication: New Paramagnetic Re(II) Compounds with Nitrile and Cyanide Ligands Prepared by Homolytic Scission of Dirhenium Complexes
• Authors of publication: Eric J. Schelter; Jitendra K. Bera; John Bacsa; José Ramón Galán-Mascarós; Kim R. Dunbar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 4256 - 4258
• a: 13.368 ± 0.003 Å
• b: 18.656 ± 0.004 Å
• c: 19.765 ± 0.004 Å
• α: 90°
• β: 91.08 ± 0.03°
• γ: 90°
• Cell volume: 4928.4 ± 1.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No