Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020796
Preview
| Coordinates | 2020796.cif |
|---|---|
| Structure factors | 2020796.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-({(<i>E</i>)-[(<i>E</i>)-1-(Biphenyl-4-yl)ethylidene]hydrazinylidene}methyl)-1<i>H</i>-indole acetonitrile disolvate |
|---|---|
| Formula | C27 H25 N5 |
| Calculated formula | C27 H25 N5 |
| SMILES | c1ccccc1c1ccc(cc1)/C(C)=N/N=C/c1c[nH]c2ccccc12.CC#N.CC#N |
| Title of publication | Design, synthesis, crystal structure and <i>in vitro</i> cytotoxic properties of a novel Schiff base derived from indole and biphenyl |
| Authors of publication | Bu, Fan-Zhi; Tan, Xue-Jie; Xing, Dian-Xiang; Wang, Chao |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 7 |
| Pages of publication | 546 - 555 |
| a | 8.1493 ± 0.0004 Å |
| b | 8.5209 ± 0.0005 Å |
| c | 34.4887 ± 0.0014 Å |
| α | 90° |
| β | 96.648 ± 0.004° |
| γ | 90° |
| Cell volume | 2378.8 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1066 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1271 |
| Weighted residual factors for all reflections included in the refinement | 0.1548 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020796.cif 2020796.hkl |
| 211179 | 2018-09-26 | cif/ Removing the _chemical_formula_sum data item from 427 entries since the values consisted only of white spaces. |
2020796.cif 2020796.hkl |
| 199085 | 2017-07-25 | cif/ hkl/ Adding structures of 2020796 via cif-deposit CGI script. |
2020796.cif 2020796.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.