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Information card for entry 1507676
Preview
| Coordinates | 1507676.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C94 H65 Cl16 O8 |
|---|---|
| Calculated formula | C86 H66 O8 |
| SMILES | c12c3c(c(cc1c1c4c(cc(c1)c1c(cc(cc1C)C)C)c1c5c(cc(c1)c1c(cc(cc1C)C)C)c1c6c(c(c(c1)OC(=O)C)OC(=O)C)c1c7c(cc(c1)c1c(cc(cc1C)C)C)c1c(c3cc(c1)c1c(cc(cc1C)C)C)c1c2c4c5c6c71)OC(=O)C)OC(=O)C |
| Title of publication | Synthesis of oxygen-substituted hexa-peri-hexabenzocoronenes through Ir-catalyzed direct borylation. |
| Authors of publication | Yamaguchi, Ryuichi; Hiroto, Satoru; Shinokubo, Hiroshi |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 10 |
| Pages of publication | 2472 - 2475 |
| a | 14.851 ± 0.005 Å |
| b | 16.799 ± 0.006 Å |
| c | 17.678 ± 0.006 Å |
| α | 68.827 ± 0.007° |
| β | 84.94 ± 0.008° |
| γ | 80.653 ± 0.007° |
| Cell volume | 4056 ± 2 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1448 |
| Residual factor for significantly intense reflections | 0.1005 |
| Weighted residual factors for significantly intense reflections | 0.2798 |
| Weighted residual factors for all reflections included in the refinement | 0.3037 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507676.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. |
1507676.cif |
| 113490 | 2014-05-13 | cif/ Updating files of 1507674, 1507675, 1507676 Original log message: Adding full bibliography for 1507674--1507676.cif. |
1507676.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507676.cif |
| 59777 | 2012-06-13 | cif/ Adding structures of 1507676 via cif-deposit CGI script. |
1507676.cif |
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Users of the data should acknowledge the original authors of the
structural data.