Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4030083
Preview
| Coordinates | 4030083.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H26 N4 |
|---|---|
| Calculated formula | C19 H26 N4 |
| SMILES | N(Nc1ccccc1)(c1ccccc1)/C(=N/C(C)C)NC(C)C |
| Title of publication | Mechanistic Insights into N-N Bond Cleavage in Catalytic Guanylation Reactions between 1,2-Diarylhydrazines and Carbodiimides. |
| Authors of publication | Xu, Ling; Wang, Yu-Chen; Ma, Wangyang; Zhang, Wen-Xiong; Xi, Zhenfeng |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 24 |
| Pages of publication | 12004 - 12009 |
| a | 9.0374 ± 0.0005 Å |
| b | 9.8325 ± 0.0007 Å |
| c | 11.6485 ± 0.0006 Å |
| α | 65.718 ± 0.006° |
| β | 83.584 ± 0.004° |
| γ | 73.059 ± 0.005° |
| Cell volume | 902.53 ± 0.11 Å3 |
| Cell temperature | 180 ± 0.1 K |
| Ambient diffraction temperature | 180 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0723 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.135 |
| Weighted residual factors for all reflections included in the refinement | 0.1508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030083.cif |
| 178479 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/00. |
4030083.cif |
| 131385 | 2015-02-07 | cif/ Updating files of 4030083, 4030084, 4030085 Original log message: Adding full bibliography for 4030083--4030085.cif. |
4030083.cif |
| 125698 | 2014-10-22 | cif/ Adding structures of 4030083, 4030084, 4030085 via cif-deposit CGI script. |
4030083.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.