Information card for entry 4070440

Structure parameters

• Formula: C41 H33 B Cl2 F3 O4 P2 Re
• Calculated formula: C41 H33 B Cl2 F3 O4 P2 Re
• SMILES: [Re]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C=[O][B](F)(F)F.ClCCl
• Title of publication: Transformations of Group 7 Carbonyl Complexes: Possible Intermediates in a Homogeneous Syngas Conversion Scheme
• Authors of publication: Elowe, Paul R.; West, Nathan M.; Labinger, Jay A.; Bercaw, John E.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 21
• Pages of publication: 6218
• a: 12.165 ± 0.002 Å
• b: 12.498 ± 0.002 Å
• c: 14.55 ± 0.003 Å
• α: 95.935 ± 0.002°
• β: 97.794 ± 0.002°
• γ: 113.704 ± 0.002°
• Cell volume: 1976.2 ± 0.6 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: 0.0275
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No