Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4344104
Preview
| Coordinates | 4344104.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 5,10,15,20-tetraphenyl-21-oxyazuliporphyrin |
|---|---|
| Formula | C51 H35 Cl2 N3 O |
| Calculated formula | C50 H33 N3 O |
| SMILES | C12=C3C=CC=CC=C3C(=C(c3ccccc3)c3ccc(C(c4ccccc4)=c4ccc(C(c5ccccc5)=c5ccc(=C1c1ccccc1)[nH]5)n4)[nH]3)C2=O |
| Title of publication | Preparation, Structural Characterization, Assessment of Potential Antiaromaticity and Metalation of 21-Oxyazuliporphyrins. |
| Authors of publication | Lash, Timothy D.; Colby, Denise A.; El-Beck, Jessica A; AbuSalim, Deyaa I.; Ferrence, Gregory M. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 18 |
| Pages of publication | 9174 - 9187 |
| a | 10.0414 ± 0.0013 Å |
| b | 12.5458 ± 0.0016 Å |
| c | 32.369 ± 0.004 Å |
| α | 90° |
| β | 96.297 ± 0.003° |
| γ | 90° |
| Cell volume | 4053.2 ± 0.9 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1046 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.1709 |
| Weighted residual factors for all reflections included in the refinement | 0.1961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
4344104.cif |
| 160483 | 2015-10-06 | cif/ Updating files of 4344103, 4344104 Original log message: Adding full bibliography for 4344103--4344104.cif. |
4344104.cif |
| 153872 | 2015-09-02 | cif/ Adding structures of 4344104 via cif-deposit CGI script. |
4344104.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.