Information card for entry 4038129

Structure parameters

• Formula: C29 H22 S2
• Calculated formula: C29 H22 S2
• SMILES: c12c3c4ccccc4C(c3c3c4ccccc4sc3c1c1ccccc1s2)(CC)CC
• Title of publication: Toward Soluble 5,10-Diheterotruxenes: Synthesis and Reactivity of 5,10-Dioxatruxenes, 5,10-Dithiatruxenes, and 5,10-Diazatruxenes.
• 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: 2020
• Journal volume: 85
• Journal issue: 7
• Pages of publication: 4672 - 4681
• a: 7.63396 ± 0.00009 Å
• b: 24.8669 ± 0.0002 Å
• c: 11.3736 ± 0.0001 Å
• α: 90°
• β: 102.352 ± 0.001°
• γ: 90°
• Cell volume: 2109.1 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.037
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No