Information card for entry 4034487

Structure parameters

• Formula: C34 H32 S
• Calculated formula: C34 H32 S
• SMILES: s1c2c3c4ccccc4C(c3c3c4ccccc4C(c3c2c2ccccc12)(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: 17.2366 ± 0.0003 Å
• b: 7.2333 ± 0.0001 Å
• c: 41.0092 ± 0.0008 Å
• α: 90°
• β: 95.052 ± 0.002°
• γ: 90°
• Cell volume: 5093.06 ± 0.15 ų
• Cell temperature: 99.9 ± 0.2 K
• Ambient diffraction temperature: 99.9 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.193
• Weighted residual factors for all reflections included in the refinement: 0.1957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No