Information card for entry 2021530

Structure parameters

• Chemical name: <i>fac</i>-Aquatricarbonyl(4-oxo-2-phenylchromen-3-olato-\ κ^2^<i>O</i>,<i>O</i>')rhenium(I)‒3-hydroxyflavone (1/1)
• Formula: C33 H21 O10 Re
• Calculated formula: C33 H21 O10 Re
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])([O]=C2c3c(OC(=C2O1)c1ccccc1)cccc3)[OH2].C1(=O)C(=C(c2ccccc2)Oc2ccccc12)O
• 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: 10.5209 ± 0.0015 Å
• b: 11.9365 ± 0.0017 Å
• c: 12.4455 ± 0.0017 Å
• α: 108.277 ± 0.007°
• β: 102.745 ± 0.007°
• γ: 104.252 ± 0.007°
• Cell volume: 1361 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No