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Information card for entry 1516232
Preview
| Coordinates | 1516232.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | diphenylvinyliene-substituted heterotriangulene |
|---|---|
| Formula | C82.5 H44 F15 N O |
| Calculated formula | C82.5 H44 F15 N O |
| SMILES | Fc1c(c2cc3c4N5c6c(cc(cc6C(=C(c6ccccc6)c6ccccc6)c6cc(cc(c56)C3=C(c3ccccc3)c3ccccc3)c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)C(=C(c3ccccc3)c3ccccc3)c4c2)c(F)c(F)c(F)c1F.OC.Cc1ccccc1 |
| Title of publication | Heterotriangulenes π-Expanded at Bridging Positions. |
| Authors of publication | Chou, Chih-Ming; Saito, Shohei; Yamaguchi, Shigehiro |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 11 |
| Pages of publication | 2868 - 2871 |
| a | 14.729 ± 0.003 Å |
| b | 15.302 ± 0.003 Å |
| c | 17.015 ± 0.003 Å |
| α | 110.482 ± 0.0004° |
| β | 91.5392 ± 0.0017° |
| γ | 117.76 ± 0.0013° |
| Cell volume | 3094.5 ± 1 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0615 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.1402 |
| Weighted residual factors for all reflections included in the refinement | 0.149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71075 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. |
1516232.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1516232.cif |
| 119312 | 2014-07-05 | cif/ Updating files of 1516232, 1516233, 1516234 Original log message: Adding full bibliography for 1516232--1516234.cif. |
1516232.cif |
| 114319 | 2014-05-23 | cif/ Adding structures of 1516232 via cif-deposit CGI script. |
1516232.cif |
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