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Information card for entry 4120825
Preview
| Coordinates | 4120825.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C56 H38 |
|---|---|
| Calculated formula | C56 H38 |
| SMILES | C12c3cc4cc5c(cc4cc3C(c3c2cc2c(cc4c(c2)cccc4)c3)c2cc3cc4c(cc3cc12)cccc4)cccc5.c1ccccc1.c1ccccc1 |
| Title of publication | A Two-Dimensional Polymer from the Anthracene Dimer and Triptycene Motifs |
| Authors of publication | Radha Bhola; Payam Payamyar; Daniel J. Murray; Bharat Kumar; Aaron J. Teator; Martin U. Schmidt; Sonja M. Hammer; Animesh Saha; Junji Sakamoto; A. Dieter Schlüter; Benjamin T. King |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 14134 - 14141 |
| a | 17.398 ± 0.002 Å |
| b | 6.4422 ± 0.0008 Å |
| c | 34.255 ± 0.005 Å |
| α | 90° |
| β | 95.672 ± 0.002° |
| γ | 90° |
| Cell volume | 3820.6 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 2 |
| 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 | 0.1616 |
| Residual factor for significantly intense reflections | 0.0956 |
| Weighted residual factors for significantly intense reflections | 0.234 |
| Weighted residual factors for all reflections included in the refinement | 0.26 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120825.cif |
| 178985 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/08. |
4120825.cif |
| 106933 | 2014-03-17 | cif/ Adding structures of 4120825 via cif-deposit CGI script. |
4120825.cif |
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Users of the data should acknowledge the original authors of the
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