Information card for entry 1551263

Structure parameters

• Formula: C29 H21 Br2 F6 N2 P
• Calculated formula: C29 H21 Br2 F6 N2 P
• SMILES: Brc1ccc(c2nc(cc(c3cc[n+](cc3)Cc3ccccc3)c2)c2ccc(Br)cc2)cc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Reversible two-channel mechanochromic luminescence for a pyridinium-based white-light emitter with room-temperature fluorescence–phosphorescence dual emission
• Authors of publication: Ma, Xiao; Li, Jipeng; Lin, Chensheng; Chai, Guoliang; Xie, Yangbin; Huang, Wei; Wu, Dayu; Wong, Wai-Yeung
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 27
• Pages of publication: 14728 - 14733
• a: 29.7525 ± 0.0017 Å
• b: 5.9838 ± 0.0003 Å
• c: 15.591 ± 0.0007 Å
• α: 90°
• β: 98.639 ± 0.002°
• γ: 90°
• Cell volume: 2744.2 ± 0.2 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 175 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No