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Information card for entry 2241720
Preview
| Coordinates | 2241720.cif |
|---|---|
| Structure factors | 2241720.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (Piperazine-κ<i>N</i>){5,10,15,20-tetrakis[4-(benzoyloxy)phenyl]\ porphyrinato-κ^4^<i>N</i>}zinc unknown solvate |
|---|---|
| Formula | C76 H54 N6 O8 Zn |
| Calculated formula | C76 H54 N6 O8 Zn |
| SMILES | [Zn]123([n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccc(OC(=O)c4ccccc4)cc1)cc2)c1ccc(OC(=O)c2ccccc2)cc1)cc3)c1ccc(OC(=O)c2ccccc2)cc1)cc6)c1ccc(OC(=O)c2ccccc2)cc1)[NH]1CCNCC1 |
| Title of publication | Crystal structure of an unknown solvate of (piperazine-κ<i>N</i>){5,10,15,20-tetrakis[4-(benzoyloxy)phenyl]porphyrinato-κ^4^<i>N</i>}zinc |
| Authors of publication | Nasri, Soumaya; Ezzayani, Khaireddine; Turowska-Tyrk, Ilona; Roisnel, Thierry; Nasri, Habib |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 7 |
| Pages of publication | 937 - 942 |
| a | 8.4332 ± 0.0008 Å |
| b | 20.1895 ± 0.0017 Å |
| c | 21.0104 ± 0.0019 Å |
| α | 102.338 ± 0.003° |
| β | 100.996 ± 0.003° |
| γ | 98.412 ± 0.003° |
| Cell volume | 3364.6 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0475 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1153 |
| Weighted residual factors for all reflections included in the refinement | 0.1187 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241720.cif 2241720.hkl |
| 183677 | 2016-06-18 | cif/ hkl/ Adding structures of 2241720 via cif-deposit CGI script. |
2241720.cif 2241720.hkl |
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