Information card for entry 7705481

Structure parameters

• Formula: C21 H14 O2 S
• Calculated formula: C21 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: 6.32131 ± 0.00013 Å
• b: 12.7658 ± 0.0003 Å
• c: 20.1479 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1625.87 ± 0.06 ų
• Cell temperature: 297.3 ± 0.5 K
• Ambient diffraction temperature: 297.3 ± 0.5 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: 0.0387
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No