Information card for entry 1568464

Structure parameters

• Formula: C65 H46 B2 F20 O4 S4
• Calculated formula: C65 H46 B2 F20 O4 S4
• 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: 8.7932 ± 0.0006 Å
• b: 21.5764 ± 0.0009 Å
• c: 32.252 ± 0.002 Å
• α: 90°
• β: 95.172 ± 0.005°
• γ: 90°
• Cell volume: 6094.1 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1484
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 0.828
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No