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Information card for entry 1529505
Preview
| Coordinates | 1529505.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H21 Br2 N3 O4 |
|---|---|
| Calculated formula | C30 H21 Br2 N3 O4 |
| SMILES | Brc1oc(c2nnc(c3c2c2ccc4C(=O)N(C(=O)c5ccc3c2c45)CCCCCC)c2oc(Br)cc2)cc1 |
| Title of publication | Ultrahigh electron-deficient pyrrolo-acenaphtho-pyridazine-dione based donor–acceptor conjugated polymers for electrochromic applications |
| Authors of publication | Cho, Ching Mui; Ye, Qun; Neo, Wei Teng; Lin, Tingting; Lu, Xuehong; Xu, Jianwei |
| Journal of publication | Polym. Chem. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 43 |
| Pages of publication | 7570 |
| a | 13.4552 ± 0.0006 Å |
| b | 13.6974 ± 0.0007 Å |
| c | 14.8065 ± 0.0006 Å |
| α | 78.712 ± 0.002° |
| β | 73.88 ± 0.002° |
| γ | 76.746 ± 0.002° |
| Cell volume | 2526.1 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0842 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.076 |
| Weighted residual factors for all reflections included in the refinement | 0.0876 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529505.cif |
| 214153 | 2019-03-18 | cif/1 Fixing Z values and formulae |
1529505.cif |
| 171375 | 2015-12-09 | cif/ Updating files of 1529504, 1529505 Original log message: Adding full bibliography for 1529504--1529505.cif. |
1529505.cif |
| 153912 | 2015-09-03 | cif/ Adding structures of 1529504, 1529505 via cif-deposit CGI script. |
1529505.cif |
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