Information card for entry 4081681

Structure parameters

• Formula: C28 H26 B F4 N3 O5 P Re
• Calculated formula: C28 H26 B F4 N3 O5 P Re
• Title of publication: A Thermodynamic Analysis of Rhenium(I)‒Formyl C‒H Bond Formation via Base-Assisted Heterolytic H2Cleavage in the Secondary Coordination Sphere
• Authors of publication: Teets, Thomas S.; Labinger, Jay A.; Bercaw, John E.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 19
• Pages of publication: 5530
• a: 26.6871 ± 0.0004 Å
• b: 26.6871 ± 0.0004 Å
• c: 26.6871 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19006.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 218
• Hermann-Mauguin space group symbol: P -4 3 n
• Hall space group symbol: P -4n 2 3
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No