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Information card for entry 4133981
Preview
| Coordinates | 4133981.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | spiroCC |
|---|---|
| Formula | C57 H40 Cl4 |
| Calculated formula | C57 H40 Cl4 |
| SMILES | C12(c3ccccc3C3=C1c1c(C3(c3ccccc3)c3ccccc3)cccc1)c1ccccc1C1=C2c2c(C1(c1ccccc1)c1ccccc1)cccc2.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Axially Chiral Spiro-Conjugated Carbon-Bridged <i>p</i>-Phenylenevinylene Congeners: Synthetic Design and Materials Properties. |
| Authors of publication | Hamada, Hiroyoshi; Itabashi, Yuki; Shang, Rui; Nakamura, Eiichi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 4 |
| Pages of publication | 2059 - 2067 |
| a | 11.9001 ± 0.0003 Å |
| b | 15.8666 ± 0.0004 Å |
| c | 22.7472 ± 0.0005 Å |
| α | 90° |
| β | 102.9 ± 0.007° |
| γ | 90° |
| Cell volume | 4186.6 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0457 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0867 |
| Weighted residual factors for all reflections included in the refinement | 0.0907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4133981.cif |
| 247529 | 2020-02-04 | cif/ Updating files of 4133981 Original log message: Adding full bibliography for 4133981.cif. |
4133981.cif |
| 246974 | 2020-01-18 | cif/ Adding structures of 4133981 via cif-deposit CGI script. |
4133981.cif |
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Users of the data should acknowledge the original authors of the
structural data.