Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240327
Preview
| Coordinates | 2240327.cif |
|---|---|
| Structure factors | 2240327.hkl |
| Original paper (by DOI) | HTML |
| Common name | 4,4'-Diamino-3,3',5,5'-tetrabromobibenzyl |
|---|---|
| Chemical name | 4,4'-(Ethane-1,2-diyl)bis(2,6-dibromoaniline) |
| Formula | C14 H12 Br4 N2 |
| Calculated formula | C14 H12 Br4 N2 |
| SMILES | c1(cc(c(c(c1)Br)N)Br)CCc1cc(c(c(c1)Br)N)Br |
| Title of publication | Crystal structure of 4,4'-(ethane-1,2-diyl)bis(2,6-dibromoaniline) |
| Authors of publication | Hauptvogel, Ines; Seichter, Wilhelm; Weber, Edwin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | 97 - 99 |
| a | 8.1219 ± 0.0004 Å |
| b | 4.4962 ± 0.0002 Å |
| c | 21.5327 ± 0.0009 Å |
| α | 90° |
| β | 96.706 ± 0.003° |
| γ | 90° |
| Cell volume | 780.94 ± 0.06 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0274 |
| Residual factor for significantly intense reflections | 0.0228 |
| Weighted residual factors for significantly intense reflections | 0.0554 |
| Weighted residual factors for all reflections included in the refinement | 0.0573 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240327.cif 2240327.hkl |
| 181323 | 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 2/24/03. |
2240327.cif 2240327.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. |
2240327.cif 2240327.hkl |
| 128877 | 2014-12-21 | cif/ hkl/ Adding structures of 2240327 via cif-deposit CGI script. |
2240327.cif 2240327.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.