Information card for entry 4035378

Structure parameters

• Formula: C33 H24 Cl N O4 S2
• Calculated formula: C33 H24 Cl N O4 S2
• SMILES: Clc1c(sc2c1ccc(c2)C(=O)OC)C(=O)N(CCCc1cc2C(=O)c3c(Sc2cc1)cccc3)c1ccccc1
• Title of publication: Reversible Triplet Excitation Transfer in a Trimethylene-Linked Thioxanthone and Benzothiophene-2-Carboxanilide that Photochemically Expels Leaving Group Anions.
• Authors of publication: Ndzeidze, Gilbert N.; Li, Lingzi; Steinmetz, Mark G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 8995 - 9007
• a: 8.4756 ± 0.0002 Å
• b: 9.5981 ± 0.0002 Å
• c: 17.4464 ± 0.0004 Å
• α: 78.921 ± 0.002°
• β: 83.629 ± 0.002°
• γ: 81.536 ± 0.002°
• Cell volume: 1372.63 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No