Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4324254
Preview
| Coordinates | 4324254.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | CuTMeOPP |
|---|---|
| Chemical name | CuTMeOPP |
| Formula | C48 H36 Cu N4 O4 |
| Calculated formula | C48 H36 Cu N4 O4 |
| SMILES | [Cu]123n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(OC)cc1)cc2)c1ccc(OC)cc1)cc3)c1ccc(OC)cc1)cc6)c1ccc(OC)cc1 |
| Title of publication | Saddle Distortion of a Sterically Unhindered Porphyrin Ring in a Copper Porphyrin with Electron-Donating Substituents |
| Authors of publication | Wentong Chen; Mohamed E. El-Khouly; Shunichi Fukuzumi |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 671 - 678 |
| a | 16.972 ± 0.004 Å |
| b | 14.247 ± 0.004 Å |
| c | 15.643 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3782.5 ± 1.6 Å3 |
| Cell temperature | 123.15 K |
| Ambient diffraction temperature | 123.15 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0956 |
| Residual factor for significantly intense reflections | 0.0673 |
| Weighted residual factors for significantly intense reflections | 0.1455 |
| Weighted residual factors for all reflections included in the refinement | 0.162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179345 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/42. |
4324254.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4324254.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4324254.cif |
| 40959 | 2012-03-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4324254 via cif-deposit CGI script. |
4324254.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.