Information card for entry 2021529

Structure parameters

• Chemical name: Tetraethylammonium <i>fac</i>-(benzhydroxamato-κ^2^<i>O</i>,<i>O</i>')bromidotricarbonylrhenate(I)
• Formula: C18 H26 Br N2 O5 Re
• Calculated formula: C18 H26 Br N2 O5 Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])([O]=C(c2ccccc2)NO1)Br.C(C)[N+](CC)(CC)CC
• Title of publication: Structures of rhenium(I) complexes with 3-hydroxyflavone and benzhydroxamic acid as <i>O</i>,<i>O</i>'-bidentate ligands and confirmation of π-stacking by solid-state NMR spectroscopy
• Authors of publication: Schutte-Smith, Marietjie; Roodt, Andreas; Alberto, Roger; Twigge, Linette; Visser, Hendrik Gideon; Kirsten, Leo; Koen, Renier
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 4
• Pages of publication: 378 - 387
• a: 9.6321 ± 0.0013 Å
• b: 9.8793 ± 0.0011 Å
• c: 12.826 ± 0.002 Å
• α: 95.806 ± 0.01°
• β: 108.52 ± 0.011°
• γ: 112.895 ± 0.007°
• Cell volume: 1030.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0221
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No