Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1512427
Preview
| Coordinates | 1512427.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C160 H176 N24 O8 Tb2 |
|---|---|
| Calculated formula | C160 H176 N24 O8 Tb2 |
| SMILES | [Tb]123456([n]78c9N=c%10[n]%111[Tb]1%12%13%147([n]75c(N=c%11c5cc(OCCCCCCCC)c(OCCCCCCCC)cc%105)c5c(cc(OCCCCCCCC)c(OCCCCCCCC)c5)c7=Nc5c7cc(OCCCCCCCC)c(OCCCCCCCC)cc7c([n]615)N=c8c1c9cc(OCCCCCCCC)c(OCCCCCCCC)c1)n1c5=Nc6[n]%14c(=Nc7n%12c(N=c8[n]%13c(N=c1c1ccccc51)c1ccccc81)c1ccccc71)c1c6cccc1)[n]1c5=Nc6n4c(N=c4[n]2c(N=c2n3c(=Nc1c1ccccc51)c1ccccc21)c1ccccc41)c1c6cccc1 |
| Title of publication | Sandwich-type heteroleptic tris(phthalocyaninato) terbium triple-decker: Single crystal structure and self-assembled nanostructures |
| Authors of publication | Peihua Zhua; Yan Wanga; Mingliang Rena; Xian Zhaob; Xiaomei Zhang |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2012 |
| Journal volume | 392 |
| Pages of publication | 10 - 15 |
| a | 22.5251 ± 0.0008 Å |
| b | 14.1345 ± 0.0005 Å |
| c | 22.9835 ± 0.0008 Å |
| α | 90° |
| β | 107.622 ± 0.004° |
| γ | 90° |
| Cell volume | 6974.1 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0673 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1148 |
| Weighted residual factors for all reflections included in the refinement | 0.1305 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1512427.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1512427.cif |
| 89356 | 2013-10-24 | cif/ Adding structures of 1512427 via cif-deposit CGI script. |
1512427.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.