Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7211896
Preview
| Coordinates | 7211896.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | di(4-aminophenyl)methane |
|---|---|
| Chemical name | di(4-aminophenyl)methane |
| Formula | C13 H14 N2 |
| Calculated formula | C13 H14 N2 |
| SMILES | C(c1ccc(cc1)N)c1ccc(cc1)N |
| Title of publication | A structural and spectroscopic investigation of the hydrochlorination of 4,4'-methylenedianiline. |
| Authors of publication | Gibson, Emma K.; Winfield, John M.; Muir, Kenneth W.; Carr, Robert H.; Eaglesham, Archie; Gavezzotti, Angelo; Lennon, David |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 15 |
| Pages of publication | 3824 - 3833 |
| a | 5.9003 ± 0.0005 Å |
| b | 9.5998 ± 0.001 Å |
| c | 19.1346 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1083.82 ± 0.17 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1137 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7211896.cif |
| 180449 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/18. |
7211896.cif |
| 92464 | 2014-01-12 | cif/ Adding structures of 7211896, 7211897, 7211898 via cif-deposit CGI script. |
7211896.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.