Information card for entry 4518369

Structure parameters

• Formula: C54 H54 S6
• Calculated formula: C54 H54 S6
• 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: 20.5511 ± 0.0006 Å
• b: 20.5511 ± 0.0006 Å
• c: 9.9216 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3629 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No