Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2312062
Preview
| Coordinates | 2312062.cif |
|---|---|
| Structure factors | 2312062.hkl |
| Original IUCr paper | HTML |
| Common name | 4-(3-Methoxyphenoxy)phthalonitrile |
|---|---|
| Chemical name | 4-(3-Methoxyphenoxy)benzene-1,2-dicarbonitrile |
| Formula | C15 H10 N2 O2 |
| Calculated formula | C15 H10 N2 O2 |
| Title of publication | Crystal structures of 4-(2/3-meth-oxy-phen-oxy)phthalo-nitrile. |
| Authors of publication | Erzunov, Dmitry; Rassolova, Anastasia; Rumyantsev, Roman; Maizlish, Vladimir; Tikhomirova, Tatiana; Vashurin, Arthur |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 3 |
| Pages of publication | 172 - 176 |
| a | 8.0609 ± 0.0003 Å |
| b | 8.4672 ± 0.0004 Å |
| c | 9.9999 ± 0.0004 Å |
| α | 104.638 ± 0.001° |
| β | 95.078 ± 0.001° |
| γ | 110.57 ± 0.001° |
| Cell volume | 606.31 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0434 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.1017 |
| Weighted residual factors for all reflections included in the refinement | 0.1052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282421 (current) | 2023-04-05 | cif/ hkl/ Adding structures of 2312061, 2312062 via cif-deposit CGI script. |
2312062.cif 2312062.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.