Information card for entry 7705480

Structure parameters

• Formula: C23 H14 O2 S
• Calculated formula: C23 H14 O2 S
• Title of publication: Antenna triplet DFT calculations to drive the design of luminescent Ln³⁺ complexes.
• Authors of publication: Babetto, Luca; Carlotto, Silvia; Carlotto, Alice; Rancan, Marzio; Bottaro, Gregorio; Armelao, Lidia; Casarin, Maurizio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 41
• Pages of publication: 14556 - 14563
• a: 9.1371 ± 0.0003 Å
• b: 10.1916 ± 0.0003 Å
• c: 10.4736 ± 0.0003 Å
• α: 78.929 ± 0.003°
• β: 65.508 ± 0.003°
• γ: 71.717 ± 0.003°
• Cell volume: 840.58 ± 0.05 ų
• Cell temperature: 297.6 ± 0.6 K
• Ambient diffraction temperature: 297.6 ± 0.6 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: 0.0486
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No