Information card for entry 2212685

Structure parameters

• Chemical name: fac-Bromidootricarbonylbis(tribenzylphosphine-κP)rhenium(I)
• Formula: C45 H42 Br O3 P2 Re
• Calculated formula: C45 H42 Br O3 P2 Re
• SMILES: C(#[O])[Re](C#[O])(C#[O])([P](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)([P](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)Br
• Title of publication: <i>fac</i>,<i>cis</i>-Bromidotricarbonylbis(tribenzylphosphine)rhenium(I)
• Authors of publication: Michael A. Beckett; Mark E. Light; David S. Brassington; Mark Thornton-Pett
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: m785 - m786
• a: 10.158 ± 0.001 Å
• b: 10.373 ± 0.001 Å
• c: 19.289 ± 0.002 Å
• α: 103.046 ± 0.005°
• β: 94.822 ± 0.006°
• γ: 92.164 ± 0.006°
• Cell volume: 1969.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0204
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes