Information card for entry 4081685

Structure parameters

• Formula: C29 H26 B F7 N2 O8 P Re S
• Calculated formula: C29 H26 B F7 N2 O8 P Re S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[B](F)(F)(F)[F-].[P]([Re](C#[O])(C#[O])(C#[O])(C#[O])C#[O])(c1ccccc1)(c1ccccc1C[NH+](C)C)c1ccccc1.CC#N
• 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: 9.7279 ± 0.0004 Å
• b: 12.0858 ± 0.0005 Å
• c: 14.6112 ± 0.0006 Å
• α: 77.393 ± 0.002°
• β: 87.647 ± 0.002°
• γ: 86.554 ± 0.002°
• Cell volume: 1672.69 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No