Information card for entry 4083094

Structure parameters

• Formula: C31 H28 Cl2 N O2 P2 Re
• Calculated formula: C31 H28 Cl2 N O2 P2 Re
• SMILES: [Re]12(Cl)([P](Cc3[n]2c(ccc3)C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(=O)O.[Cl-]
• 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: 26.9047 ± 0.0002 Å
• b: 26.9047 ± 0.0002 Å
• c: 23.4468 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14698.4 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0225
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections included in the refinement: 0.0447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No