Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1558000
Preview
Coordinates | 1558000.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H11 N3 |
---|---|
Calculated formula | C17 H11 N3 |
SMILES | n1(c2ccccc2c(c1)C)c1cccc(c1C#N)C#N |
Title of publication | Crystal Structure of 3-(3-Methyl-1<i>H</i>-indole-1-yl)phthalonitrile |
Authors of publication | AYARI, Sami; HIRABAYASHI, Kazunori; SHIMIZU, Toshio; JAMOUSSI, Bassem; SAGLAM, Mehmet F.; ATILLA, Devrim; SUGIURA, Ken-ichi |
Journal of publication | X-ray Structure Analysis Online |
Year of publication | 2020 |
Journal volume | 36 |
Journal issue | 0 |
Pages of publication | 11 - 13 |
a | 23.232 ± 0.005 Å |
b | 7.4413 ± 0.0014 Å |
c | 15.361 ± 0.004 Å |
α | 90° |
β | 106.818 ± 0.005° |
γ | 90° |
Cell volume | 2542 ± 1 Å3 |
Cell temperature | 93 K |
Ambient diffraction temperature | 93 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 | 0.137 |
Residual factor for significantly intense reflections | 0.0647 |
Weighted residual factors for significantly intense reflections | 0.1276 |
Weighted residual factors for all reflections included in the refinement | 0.1586 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
258167 (current) | 2020-10-06 | cif/ Updating files of 1558000 Original log message: Adding full bibliography for 1558000.cif. |
1558000.cif |
251744 | 2020-05-05 | cif/ Adding structures of 1558000 via cif-deposit CGI script. |
1558000.cif |
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.