Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7218169
Preview
| Coordinates | 7218169.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H38 N4 O6 P2 Pd |
|---|---|
| Calculated formula | C40 H38 N4 O6 P2 Pd |
| SMILES | c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(n2[Pd]([n]78)(n56)[n]34)cc1)P(=O)(OCC)OCC)c1ccccc1)P(=O)(OCC)OCC)c1ccccc1 |
| Title of publication | Insights into the crystal packing of phosphorylporphyrins based on the topology of their intermolecular interaction energies |
| Authors of publication | Zubatyuk, Roman I.; Sinelshchikova, Anna A.; Enakieva, Yulia Y.; Gorbunova, Yulia G.; Tsivadze, Aslan Y.; Nefedov, Sergey E.; Bessmertnykh-Lemeune, Alla; Guilard, Roger; Shishkin, Oleg V. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 45 |
| Pages of publication | 10428 |
| a | 16.128 ± 0.004 Å |
| b | 18.158 ± 0.005 Å |
| c | 13.503 ± 0.003 Å |
| α | 90° |
| β | 113.57 ± 0.003° |
| γ | 90° |
| Cell volume | 3624.5 ± 1.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0932 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.0793 |
| Weighted residual factors for all reflections included in the refinement | 0.094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180512 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/81. |
7218169.cif |
| 126351 | 2014-11-06 | cif/ Updating files of 7218167, 7218168, 7218169, 7218170 Original log message: Adding full bibliography for 7218167--7218170.cif. |
7218169.cif |
| 124028 | 2014-09-20 | cif/ Adding structures of 7218167, 7218168, 7218169, 7218170 via cif-deposit CGI script. |
7218169.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.