Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241005
Preview
| Coordinates | 2241005.cif |
|---|---|
| Structure factors | 2241005.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[(phenylmethanamine-κ<i>N</i>)(phthalocyaninato-κ^4^<i>N</i>)zinc] phenylmethanamine trisolvate |
|---|---|
| Formula | C99 H77 N21 Zn2 |
| Calculated formula | C99 H77 N21 Zn2 |
| SMILES | [Zn]123(n4c5=Nc6[n]3c(=Nc3n2c(N=c2[n]1c(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61)[NH2]Cc1ccccc1.[Zn]123(n4c5=Nc6[n]3c(=Nc3n2c(N=c2[n]1c(N=c4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61)[NH2]Cc1ccccc1.NCc1ccccc1.NCc1ccccc1.NCc1ccccc1 |
| Title of publication | Crystal structure of bis[(phenylmethanamine-κ<i>N</i>)(phthalocyaninato-κ^4^<i>N</i>)zinc] phenylmethanamine trisolvate |
| Authors of publication | Shamsudin, Norzianah; Tan, Ai Ling; Wimmer, Franz L.; Young, David J.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | 1026 - 1031 |
| a | 12.3444 ± 0.0001 Å |
| b | 22.7302 ± 0.0001 Å |
| c | 28.214 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7916.59 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0431 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241005.cif 2241005.hkl |
| 153392 | 2015-08-13 | cif/ hkl/ Adding structures of 2241005 via cif-deposit CGI script. |
2241005.cif 2241005.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.