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Information card for entry 7118144
Preview
| Coordinates | 7118144.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H46 N4 O3 |
|---|---|
| Calculated formula | C30 H46 N4 O3 |
| SMILES | [O-]c1c(c2[nH]ccc2)cc(N(=O)=O)cc1c1[nH]ccc1.[N+](CCCC)(CCCC)(CCCC)CCCC |
| Title of publication | Dipyrrolyphenol as a precursor of π-electronic anion that forms ion pairs with cations. |
| Authors of publication | Maeda, Hiromitsu; Fukui, Ayaka; Yamakado, Ryohei; Yasuda, Nobuhiro |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 99 |
| Pages of publication | 17572 - 17575 |
| a | 18.1094 ± 0.0017 Å |
| b | 8.5397 ± 0.0008 Å |
| c | 19.1583 ± 0.0017 Å |
| α | 90° |
| β | 105.39 ± 0.005° |
| γ | 90° |
| Cell volume | 2856.6 ± 0.5 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.15 |
| Residual factor for significantly intense reflections | 0.0853 |
| Weighted residual factors for significantly intense reflections | 0.2005 |
| Weighted residual factors for all reflections included in the refinement | 0.2749 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118144.cif |
| 170857 | 2015-12-07 | cif/ Adding structures of 7118143, 7118144, 7118145, 7118146, 7118147, 7118148 via cif-deposit CGI script. |
7118144.cif |
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Users of the data should acknowledge the original authors of the
structural data.