Information card for entry 4083093

Structure parameters

• Formula: C49 H42 I N O2 P3 Re
• Calculated formula: C49 H42 I N O2 P3 Re
• SMILES: [Re]12([P](Cc3[n]2c(ccc3)C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(=O)=O.[I-]
• Title of publication: Synthesis and Characterization of Rhenium(V) Oxo Complexes Bearing PNP-Pincer Ligands
• Authors of publication: Korstanje, Ties J.; Lutz, Martin; Jastrzebski, Johann T. B. H.; Klein Gebbink, Robertus J. M.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 9
• Pages of publication: 2201
• a: 10.9296 ± 0.0004 Å
• b: 30.5378 ± 0.0009 Å
• c: 13.9871 ± 0.0005 Å
• α: 90°
• β: 95.7636 ± 0.0016°
• γ: 90°
• Cell volume: 4644.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0452
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No