Information card for entry 4518375

Structure parameters

• Formula: C44 H34 O2 S6
• Calculated formula: C44 H34 O2 S6
• SMILES: c1(c(c(c(c(c1Sc1ccccc1)Sc1ccccc1)Sc1ccc(cc1)OC)Sc1ccccc1)Sc1ccccc1)Sc1ccc(cc1)OC
• Title of publication: Multidimensional Structure Conformation of Persulfurated Benzene for Highly Efficient Phosphorescence.
• Authors of publication: Wu, Hongwei; Baryshnikov, Glib V.; Kuklin, Artem; Minaev, Boris F.; Wu, Bin; Gu, Long; Zhu, Liangliang; Ågren, Hans; Zhao, Yanli
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2020
• a: 9.6819 ± 0.0004 Å
• b: 26.2628 ± 0.0015 Å
• c: 15.7609 ± 0.0008 Å
• α: 90°
• β: 104.385 ± 0.002°
• γ: 90°
• Cell volume: 3881.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.171
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No