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Information card for entry 1516233
Preview
| Coordinates | 1516233.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Dibenzo[c,g]fluorenyl-substituted heterotriangulene |
|---|---|
| Formula | C122.4 H59 Cl3.4 F15 N |
| Calculated formula | C122.4 H59 Cl3.4 F15 N |
| SMILES | Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.Fc1c(c2cc3C(=C4c5c(c6c4ccc4c6cccc4)c4c(cccc4)cc5)c4c5c(cc(c4)c4c(F)c(F)c(F)c(F)c4F)C(c4c6N5c3c(c2)C(c6cc(c4)c2c(F)c(F)c(F)c(c2F)F)=C2c3c(c4c2ccc2c4cccc2)c2c(cccc2)cc3)=C2c3c(c4c2ccc2c4cccc2)c2c(cccc2)cc3)c(F)c(F)c(F)c1F |
| 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 | 26.3661 ± 0.0005 Å |
| b | 26.5069 ± 0.0005 Å |
| c | 39.8191 ± 0.0007 Å |
| α | 100.01 ± 0.0007° |
| β | 99.1855 ± 0.0007° |
| γ | 99.1177 ± 0.0007° |
| Cell volume | 26552.9 ± 0.9 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.1692 |
| Residual factor for significantly intense reflections | 0.1238 |
| Weighted residual factors for significantly intense reflections | 0.3372 |
| Weighted residual factors for all reflections included in the refinement | 0.3744 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217633 (current) | 2019-08-21 | cif/1: Fixing Z values and formulae |
1516233.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. |
1516233.cif |
| 119312 | 2014-07-05 | cif/ Updating files of 1516232, 1516233, 1516234 Original log message: Adding full bibliography for 1516232--1516234.cif. |
1516233.cif |
| 114320 | 2014-05-23 | cif/ Adding structures of 1516233 via cif-deposit CGI script. |
1516233.cif |
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