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Information card for entry 1560708
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| Coordinates | 1560708.cif |
|---|---|
| Structure factors | 1560708.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dimethyl 3,3'-[(4-nitrophenyl)methylene]bis(1<i>H</i>-indole-2-carboxylate) ethanol hemisolvate |
|---|---|
| Formula | C28 H24 N3 O6.5 |
| Calculated formula | C28 H24 N3 O6.5 |
| SMILES | N(=O)(=O)c1ccc(C(c2c3ccccc3[nH]c2C(=O)OC)c2c3ccccc3[nH]c2C(=O)OC)cc1.OCC |
| Title of publication | Dimethyl 3,3'-[(4-nitrophenyl)methylene]bis(1<i>H</i>-indole-2-carboxylate) ethanol hemisolvate |
| Authors of publication | Li, Yu-Long; Zhou, Jin; Jiang, Hong; Sun, Hong-Shun; Li, Rui-Zhe; Liu, Sha-Li; Zhang, Xu-Dong |
| Journal of publication | IUCrData |
| Year of publication | 2021 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | x210057 |
| a | 18.248 ± 0.004 Å |
| b | 10.304 ± 0.002 Å |
| c | 27.541 ± 0.006 Å |
| α | 90° |
| β | 101.41 ± 0.03° |
| γ | 90° |
| Cell volume | 5076.1 ± 1.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.2491 |
| Residual factor for significantly intense reflections | 0.104 |
| Weighted residual factors for significantly intense reflections | 0.16 |
| Weighted residual factors for all reflections included in the refinement | 0.2129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.198 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275434 (current) | 2022-05-16 | cif/1 Fixing some Z values and formulae |
1560708.cif 1560708.hkl |
| 262303 | 2021-02-27 | cif/ hkl/ Adding structures of 1560708 via cif-deposit CGI script. |
1560708.cif 1560708.hkl |
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Users of the data should acknowledge the original authors of the
structural data.