Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4307387
Preview
| Coordinates | 4307387.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C25 H25 N5 |
|---|---|
| Calculated formula | C25 H25 N5 |
| SMILES | n1c(nc(n(c2ccc(C)cc2)c1=Nc1ccc(C)cc1)N(C)C)c1ccccc1 |
| Title of publication | PtII-Mediated Nitrile-Tetramethylguanidine Coupling as a Key Step for a Novel Synthesis of 1,6-Dihydro-1,3,5-triazines |
| Authors of publication | Pavel V. Gushchin; Nadezhda A. Bokach; Konstantin V. Luzyanin; Alexey A. Nazarov; Matti Haukka; Vadim Yu. Kukushkin |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Pages of publication | 1684 - 1693 |
| a | 6.0506 ± 0.0001 Å |
| b | 16.3902 ± 0.0004 Å |
| c | 21.2859 ± 0.0005 Å |
| α | 90° |
| β | 93.688 ± 0.001° |
| γ | 90° |
| Cell volume | 2106.56 ± 0.08 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0738 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1007 |
| Weighted residual factors for all reflections included in the refinement | 0.1143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4307387.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4307387.cif |
| 179111 | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/73. |
4307387.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4307387.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4307387.cif |
| 1194 | 2010-06-06 | cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory. |
4307387.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.