Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240002
Preview
| Coordinates | 2240002.cif |
|---|---|
| Structure factors | 2240002.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(1<i>H</i>-Indol-3-yl)-2-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile |
|---|---|
| Formula | C27 H19 N3 O |
| Calculated formula | C27 H19 N3 O |
| SMILES | c1(cc(c(c(c2c3ccccc3[nH]c2)n1)C#N)c1ccc(cc1)OC)c1ccccc1 |
| Title of publication | Crystal structure of 4-(1<i>H</i>-indol-3-yl)-2-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile |
| Authors of publication | Vishnupriya, R.; Suresh, J.; Sakthi, Marimuthu; Perumal, Subbu; Lakshman, P. L. Nilantha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | o1120 - o1121 |
| a | 15.7102 ± 0.0005 Å |
| b | 10.7491 ± 0.0003 Å |
| c | 24.3648 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4114.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0582 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.1039 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181900 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240002.cif 2240002.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240002.cif 2240002.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240002.cif 2240002.hkl |
| 124348 | 2014-09-28 | cif/ hkl/ Adding structures of 2240002 via cif-deposit CGI script. |
2240002.cif 2240002.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.