Information card for entry 4518371

Structure parameters

• Formula: C49.08 H43.62 N0.54 S12
• Calculated formula: C49.086 H43.629 N0.543 S12
• 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: 41.6731 ± 0.0015 Å
• b: 9.5991 ± 0.0003 Å
• c: 29.4126 ± 0.0011 Å
• α: 90°
• β: 123.292 ± 0.001°
• γ: 90°
• Cell volume: 9834.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1148
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No