Information card for entry 4034490

Structure parameters

• Formula: C34 H32 O2 S
• Calculated formula: C34 H32 O2 S
• SMILES: c12ccccc1c1c3C(c4ccccc4c3c3C(c4ccccc4c3c1S2(=O)=O)(CC)CC)(CC)CC
• Title of publication: Synthesis and Reactivity of 5-Heterotruxenes Containing Sulfur or Nitrogen as the Heteroatom.
• Authors of publication: Górski, Krzysztof; Mech-Piskorz, Justyna; Leśniewska, Barbara; Pietraszkiewicz, Oksana; Pietraszkiewicz, Marek
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 11553 - 11561
• a: 7.1863 ± 0.0002 Å
• b: 21.7963 ± 0.0007 Å
• c: 17.2689 ± 0.0004 Å
• α: 90°
• β: 101.827 ± 0.002°
• γ: 90°
• Cell volume: 2647.49 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No