Information card for entry 1567013

Structure parameters

• Formula: C24 H40 Br2 Cl2 N4 O10
• Calculated formula: C24 H40 Br2 Cl2 N4 O10
• SMILES: c12c3c(Br)cc4c2c(c(cc1C(=O)N(C3=O)CC[N+](C)(C)C)Br)C(=O)N(C4=O)CC[N+](C)(C)C.O.O.O.[Cl-].O.O.O.[Cl-]
• Title of publication: Red aqueous room-temperature phosphorescence modulated by anion–π and intermolecular electronic coupling interactions
• Authors of publication: Liu, Fengbo; Yang, Hai; Sun, Dongdong; Gao, Fang; Zhang, Xiongzhi; Zhao, Zhiyong; Han, Xie; Liu, Simin
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 7247 - 7255
• a: 6.6366 ± 0.0019 Å
• b: 6.8219 ± 0.0019 Å
• c: 19.554 ± 0.006 Å
• α: 82.484 ± 0.007°
• β: 87.519 ± 0.007°
• γ: 68.781 ± 0.006°
• Cell volume: 818.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No