Information card for entry 2022611

Structure parameters

• Chemical name: <i>fac</i>-Tricarbonyl(3,5,7-tribromotropolonato-κ^2^<i>O</i>,<i>O</i>')(triphenylphosphane-κ<i>P</i>)rhenium(I)
• Formula: C28 H17 Br3 O5 P Re
• Calculated formula: C28 H17 Br3 O5 P Re
• SMILES: [Re]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)(OC2=C(Br)C=C(Br)C=C(C2=[O]1)Br)(C#[O])(C#[O])C#[O]
• Title of publication: Crystal and molecular structures of <i>fac</i>-[Re(Bid)(PPh~3~)(CO)~3~] [Bid is tropolone (TropH) and tribromotropolone (TropBr~3~H)]
• Authors of publication: Schutte-Smith, Marietjie; Visser, Hendrik Gideon
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 6
• a: 8.5413 ± 0.0012 Å
• b: 8.7024 ± 0.0013 Å
• c: 20.376 ± 0.003 Å
• α: 102.221 ± 0.005°
• β: 93.891 ± 0.005°
• γ: 109.093 ± 0.005°
• Cell volume: 1383.3 ± 0.4 ų
• Cell temperature: 104 ± 2 K
• Ambient diffraction temperature: 104 ± 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: 0.0394
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes