Information card for entry 4081684

Structure parameters

• Formula: C33 H31 B2 F8 N3 O5 P Re
• Calculated formula: C33 H31 B2 F8 N3 O5 P Re
• SMILES: [Re]([P](c1ccc2c(c1N(C)C)c(ccc2)[NH+](C)C)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].CC#N.[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: 21.3943 ± 0.0007 Å
• b: 35.6316 ± 0.0012 Å
• c: 9.4989 ± 0.0003 Å
• α: 90°
• β: 98.482 ± 0.002°
• γ: 90°
• Cell volume: 7161.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0649
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No