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Information card for entry 1518638
Preview
| Coordinates | 1518638.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C37 H33 B3 Cl3 N3 O7 |
|---|---|
| Calculated formula | C37 H33 B3 Cl3 N3 O7 |
| SMILES | ClC(Cl)Cl.OB1c2c(c(OC)c3c4c5c6c(c(OC)c(OC)c5B(N3)c3ccccc3)NB(c3c6c(c(c(OC)c3OC)N1)c24)c1ccccc1)OC |
| Title of publication | 1,5,9-Triaza-2,6,10-triphenylboracoronene: BN-Embedded Analogue of Coronene. |
| Authors of publication | Li, Gang; Xiong, Wei-Wei; Gu, Pei-Yang; Cao, Jun; Zhu, Jia; Ganguly, Rakesh; Li, Yongxin; Grimsdale, Andrew C.; Zhang, Qichun |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 3 |
| Pages of publication | 560 - 563 |
| a | 13.0661 ± 0.0011 Å |
| b | 12.1247 ± 0.0009 Å |
| c | 22.3242 ± 0.0017 Å |
| α | 90° |
| β | 98.251 ± 0.006° |
| γ | 90° |
| Cell volume | 3500 ± 0.5 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 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 | 0.3037 |
| Residual factor for significantly intense reflections | 0.1742 |
| Weighted residual factors for significantly intense reflections | 0.3497 |
| Weighted residual factors for all reflections included in the refinement | 0.4257 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518638.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518638.cif |
| 132992 | 2015-03-04 | cif/ Updating files of 1518636, 1518637, 1518638 Original log message: Adding full bibliography for 1518636--1518638.cif. |
1518638.cif |
| 130864 | 2015-02-04 | cif/ Adding structures of 1518638 via cif-deposit CGI script. |
1518638.cif |
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