Information card for entry 7061982

Structure parameters

• Formula: C30 H19 Br2 N S2
• Calculated formula: C30 H19 Br2 N S2
• SMILES: Brc1c(Sc2c(Sc3c(Br)cccc3)c(n3c4c(c5c3cccc5)cccc4)ccc2)cccc1
• Title of publication: Highly efficient ultralong organic phosphorescence induced by lone pair repulsions and noncovalent interactions
• Authors of publication: Yang, Mingxue; Wang, Pei; Chen, Xu-Lin; Lu, Can-Zhong
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 43
• Pages of publication: 20723 - 20728
• a: 9.2405 ± 0.0006 Å
• b: 10.8311 ± 0.0008 Å
• c: 13.7741 ± 0.0008 Å
• α: 93.965 ± 0.002°
• β: 95.341 ± 0.002°
• γ: 114.128 ± 0.002°
• Cell volume: 1243.93 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 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: 0.0655
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No