Information card for entry 4081679

Structure parameters

• Formula: C31 H30 F3 N O9 P Re S
• Calculated formula: C31 H30 F3 N O9 P Re S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.N(Cc1c([P]([Re](C#[O])(C#[O])(C#[O])(C#[O])C#[O])(c2ccccc2)c2ccccc2)cccc1)(C)C.O1CCCC1
• 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: 11.7178 ± 0.0005 Å
• b: 12.2209 ± 0.0004 Å
• c: 13.1459 ± 0.0005 Å
• α: 97.17 ± 0.002°
• β: 114.524 ± 0.002°
• γ: 98.649 ± 0.002°
• Cell volume: 1656.12 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No