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Information card for entry 1567012
Preview
| Coordinates | 1567012.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C72 H108 Br2 I2 N36 O36 |
|---|---|
| Calculated formula | C72 H108 Br2 I2 N36 O36 |
| SMILES | C1(=O)N2C3C4N1CN1C(=O)N5C6C1N1CN4C(=O)N3CN3C(=O)N4CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C%14C%15N(CN%16C(=O)N(C5)C5C%16N(C(=O)N5CN6C1=O)CN%15C%13=O)C(=O)N%14CN1C%12C%11N(C1=O)CN1C%10C9N(C1=O)CN1C8C7N(C1=O)CN1C4C3N(C1=O)C2.[I-].O=C1c2cc(Br)c3c4c2c(C(=O)N1CC[N+](C)(C)C)c(Br)cc4C(=O)N(C3=O)CC[N+](C)(C)C.O.O.O.O.O.O.O.O.[I-].O.O.O.O.O.O.O.O |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276591 (current) | 2022-07-06 | cif/ Updating files of 1567012, 1567013 Original log message: Adding full bibliography for 1567012--1567013.cif. |
1567012.cif |
| 275643 | 2022-05-26 | cif/ Adding structures of 1567012, 1567013 via cif-deposit CGI script. |
1567012.cif |
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