Information card for entry 4081687

Structure parameters

• Formula: C26 H26 B2 F8 N2 O5 P Re
• Calculated formula: C26 H26 B2 F8 N2 O5 P Re
• SMILES: [P]([Re](C#[O])(C#[O])(C#[O])(C#[O])C#[O])(c1ccccc1)(C1CCCCN2C1=[NH+]CCC2)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 14.526 ± 0.0009 Å
• b: 13.7856 ± 0.0009 Å
• c: 14.5321 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2910 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No