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Information card for entry 1518393
Preview
| Coordinates | 1518393.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H17 Br2 N3 O2 S2 |
|---|---|
| Calculated formula | C20 H17 Br2 N3 O2 S2 |
| SMILES | Brc1sc(cc1)c1nnc(c2c1C(=O)N(C2=O)CCCCCC)c1sc(Br)cc1 |
| Title of publication | Synthesis of ultrahighly electron-deficient pyrrolo[3,4-d]pyridazine-5,7-dione by inverse electron demand Diels-Alder reaction and its application as electrochromic materials. |
| Authors of publication | Ye, Qun; Neo, Wei Teng; Cho, Ching Mui; Yang, Shuo Wang; Lin, Tingting; Zhou, Hui; Yan, Hong; Lu, Xuehong; Chi, Chunyan; Xu, Jianwei |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 24 |
| Pages of publication | 6386 - 6389 |
| a | 8.1594 ± 0.0005 Å |
| b | 9.3272 ± 0.0006 Å |
| c | 14.0726 ± 0.0009 Å |
| α | 78.521 ± 0.002° |
| β | 89.373 ± 0.002° |
| γ | 81.245 ± 0.002° |
| Cell volume | 1037.13 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0436 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0797 |
| Weighted residual factors for all reflections included in the refinement | 0.0853 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518393.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. |
1518393.cif |
| 131528 | 2015-02-08 | cif/ Updating files of 1518392, 1518393 Original log message: Adding full bibliography for 1518392--1518393.cif. |
1518393.cif |
| 128468 | 2014-12-07 | cif/ Adding structures of 1518393 via cif-deposit CGI script. |
1518393.cif |
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