Information card for entry 4081678

Structure parameters

• Formula: C31 H27 B F4 N2 O5 P Re
• Calculated formula: C31 H27 B F4 N2 O5 P Re
• SMILES: [B](F)(F)(F)[F-].[P]([Re](C#[O])(C#[O])(C#[O])(C#[O])C#[O])(c1ccccc1)(c1ccccc1)c1ccc2c(c1N(C)C)c(ccc2)N(C)C
• 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: 9.5088 ± 0.0003 Å
• b: 11.7547 ± 0.0003 Å
• c: 13.9882 ± 0.0004 Å
• α: 90°
• β: 100.54 ± 0.001°
• γ: 90°
• Cell volume: 1537.12 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No