Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4109938
Preview
| Coordinates | 4109938.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Dichlorobis(3,5-bis(3,4,5-trimethoxyphenyl)-1H-pyrazole)zinc(II) |
|---|---|
| Formula | C43 H50 Cl4 N4 O12 Zn |
| Calculated formula | C43 H50 Cl4 N4 O12 Zn |
| SMILES | [Zn](Cl)([n]1[nH]c(cc1c1cc(OC)c(OC)c(OC)c1)c1cc(OC)c(OC)c(OC)c1)(Cl)[n]1[nH]c(cc1c1cc(OC)c(OC)c(OC)c1)c1cc(OC)c(OC)c(OC)c1.C(Cl)Cl |
| Title of publication | Tetrahedral Zinc Complexes with Liquid Crystalline and Luminescent Properties: Interplay Between Nonconventional Molecular Shapes and Supramolecular Mesomorphic Order |
| Authors of publication | Emma Cavero; Santiago Uriel; Pilar Romero; José Luis Serrano; Raquel Giménez |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 11608 - 11618 |
| a | 10.8967 ± 0.0004 Å |
| b | 14.546 ± 0.0007 Å |
| c | 16.0768 ± 0.0009 Å |
| α | 80.091 ± 0.004° |
| β | 69.48 ± 0.004° |
| γ | 74.809 ± 0.004° |
| Cell volume | 2294.1 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0918 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0756 |
| Weighted residual factors for all reflections included in the refinement | 0.0824 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.84 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178845 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/99. |
4109938.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109938.cif |
| 58717 | 2012-05-30 | cif/ Adding structures of 4109938 via cif-deposit CGI script. |
4109938.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.