Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7039354
Preview
| Coordinates | 7039354.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | no |
|---|---|
| Chemical name | phenyl substituted tin(IV) phthalocyanine |
| Formula | C44 H25 Cl2 N8 Sn |
| Calculated formula | C44 H25 Cl2 N8 Sn |
| SMILES | [Sn]123(c4ccccc4)n4c5=Nc6c7c(c(=Nc8c9c(c(n28)N=c2c8c(c([n]12)N=c4c1c5cccc1)cccc8)cccc9)[n]36)cccc7.Clc1c(Cl)cccc1 |
| Title of publication | SnPhPc phthalocyanines with dianion Pc(2-) and radical trianion Pc˙(3-) macrocycles: syntheses, structures, and properties. |
| Authors of publication | Konarev, Dmitri V.; Kuzmin, Alexey V.; Nakano, Yoshiaki; Khasanov, Salavat S.; Ishikawa, Manabu; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 26 |
| Pages of publication | 10780 - 10788 |
| a | 9.8645 ± 0.0003 Å |
| b | 12.9714 ± 0.0004 Å |
| c | 14.1591 ± 0.0006 Å |
| α | 86.32 ± 0.003° |
| β | 71.315 ± 0.003° |
| γ | 85.595 ± 0.002° |
| Cell volume | 1709.68 ± 0.11 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.03 |
| Residual factor for significantly intense reflections | 0.0246 |
| Weighted residual factors for significantly intense reflections | 0.0572 |
| Weighted residual factors for all reflections included in the refinement | 0.0594 |
| 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 |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7039354.cif |
| 185334 | 2016-08-07 | cif/ Updating files of 7039354, 7039355 Original log message: Adding full bibliography for 7039354--7039355.cif. |
7039354.cif |
| 183195 | 2016-06-01 | cif/ Adding structures of 7039354, 7039355 via cif-deposit CGI script. |
7039354.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.