Information card for entry 2021531

Structure parameters

• Common name: 3-Hydroxyflavone
• Chemical name: 2-Phenylchromen-4-one
• Formula: C15 H10 O3
• Calculated formula: C15 H10 O3
• SMILES: 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: 5.3502 ± 0.0006 Å
• b: 11.3531 ± 0.0014 Å
• c: 18.063 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1097.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes