Information card for entry 4128929

Structure parameters

• Formula: C31 H39 N9 O11 P2
• Calculated formula: C31 H39 N9 O11 P2
• SMILES: P(=O)(O)(OP(=O)(O)[O-])[O-].O.O.O.O.c1n2cc[n+]1c1cccc(n1)N(C)c1cccc(n1)N(C)c1cccc(n1)n1c[n+](cc1)Cc1ccc(cc1)C2
• Title of publication: Excimer Disaggregation Enhanced Emission: A Fluorescence "Turn-On" Approach to Oxoanion Recognition.
• Authors of publication: Yang, Jian; Dong, Chao-Chen; Chen, Xu-Lang; Sun, Xin; Wei, Jin-Yan; Xiang, Jun-Feng; Sessler, Jonathan L.; Gong, Han-Yuan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 11
• Pages of publication: 4597 - 4612
• a: 18.1882 ± 0.0013 Å
• b: 20.6048 ± 0.0012 Å
• c: 9.6072 ± 0.0005 Å
• α: 90°
• β: 104.356 ± 0.006°
• γ: 90°
• Cell volume: 3488 ± 0.4 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0726
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No