Information card for entry 4518381

Structure parameters

• Formula: C78 H48 N6 O12 S6
• Calculated formula: C78 H48 N6 O12 S6
• SMILES: c1(c(c(c(c(c1Sc1ccc(cc1)OC(=O)c1ccncc1)Sc1ccc(cc1)OC(=O)c1ccncc1)Sc1ccc(cc1)OC(=O)c1ccncc1)Sc1ccc(cc1)OC(=O)c1ccncc1)Sc1ccc(cc1)OC(=O)c1ccncc1)Sc1ccc(cc1)OC(=O)c1ccncc1
• 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: 12.6744 ± 0.0003 Å
• b: 17.3428 ± 0.0006 Å
• c: 19.0852 ± 0.0005 Å
• α: 80.99 ± 0.001°
• β: 89.856 ± 0.001°
• γ: 69.506 ± 0.001°
• Cell volume: 3874.9 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1294
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No