Information card for entry 4081683

Structure parameters

• Formula: C25 H25 B F4 N2 O4 P Re
• Calculated formula: C25 H25 B F4 N2 O4 P Re
• SMILES: [B](F)(F)(F)[F-].[P]1([Re]([N]2CCCN3CCCCC1C=23)(C#[O])(C#[O])(C#[O])C#[O])(c1ccccc1)c1ccccc1
• 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: 9.8649 ± 0.0006 Å
• b: 11.6543 ± 0.0007 Å
• c: 13.132 ± 0.0008 Å
• α: 74.641 ± 0.003°
• β: 72.146 ± 0.003°
• γ: 66.792 ± 0.002°
• Cell volume: 1302.74 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0258
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No