Information card for entry 1568461

Structure parameters

• Formula: C17 H16 O2 S2
• Calculated formula: C17 H16 O2 S2
• SMILES: S(C)c1ccc(cc1)C(=O)/C=C(O)/c1ccc(SC)cc1
• Title of publication: Single-molecule conductance studies on quasi- and metallaaromatic dibenzoylmethane coordination compounds and their aromatic analogs.
• Authors of publication: Mang, André; Rotthowe, Nils; Beltako, Katawoura; Linseis, Michael; Pauly, Fabian; Winter, Rainer F.
• Journal of publication: Nanoscale
• Year of publication: 2023
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 5305 - 5316
• a: 3.9473 ± 0.0002 Å
• b: 11.3841 ± 0.0005 Å
• c: 32.7877 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1473.36 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0521
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No