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Information card for entry 7123838
Preview
| Coordinates | 7123838.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | compound 1 |
|---|---|
| Formula | C56 H38 |
| Calculated formula | C56 H38 |
| Title of publication | An Axially Chiral 1,1′-Biazulene and Its π-Extended Derivative: Synthesis, Structures and Properties |
| Authors of publication | Chaolumen, Chaolumen; Ito, Hideto; Itami, Kenichiro |
| Journal of publication | Chemical Communications |
| Year of publication | 2019 |
| a | 20.704 ± 0.002 Å |
| b | 9.6416 ± 0.0008 Å |
| c | 20.416 ± 0.002 Å |
| α | 90° |
| β | 111.978 ± 0.002° |
| γ | 90° |
| Cell volume | 3779.3 ± 0.6 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 2 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0377 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0792 |
| Weighted residual factors for all reflections included in the refinement | 0.0825 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7123838.cif |
| 216983 | 2019-07-13 | cif/ Adding structures of 7123836, 7123837, 7123838 via cif-deposit CGI script. |
7123838.cif |
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Users of the data should acknowledge the original authors of the
structural data.