Information card for entry 7705479

Structure parameters

• Formula: C17 H12 O2 S
• Calculated formula: C17 H12 O2 S
• SMILES: s1c(C(=O)/C=C(\O)c2ccc3c(c2)cccc3)ccc1
• 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: 8.7457 ± 0.0004 Å
• b: 6.3938 ± 0.0002 Å
• c: 23.9293 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1338.08 ± 0.09 ų
• Cell temperature: 299.3 ± 0.2 K
• Ambient diffraction temperature: 299.3 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No