Information card for entry 1567012

Structure parameters

• Formula: C72 H108 Br2 I2 N36 O36
• Calculated formula: C72 H108 Br2 I2 N36 O36
• 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: 14.3431 ± 0.0018 Å
• b: 16.633 ± 0.002 Å
• c: 20.226 ± 0.003 Å
• α: 90°
• β: 97.151 ± 0.004°
• γ: 90°
• Cell volume: 4787.8 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No