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Information card for entry 7203304
Preview
| Coordinates | 7203304.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C80 H72 Cu N8 O20 S4 |
|---|---|
| Calculated formula | C80 H72 Cu N8 O20 S4 |
| SMILES | c12=C(c3ccc4n3[Cu]35[n]2c(cc1)C(=c1ccc(=C(c2ccc(=C4c4ccc(cc4)C(=O)O)[n]32)c2ccc(cc2)C(=O)O)n51)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O.CS(C)=O.CS(C)=O.c1ccccc1N(=O)=O.c1ccccc1N(=O)=O.CS(C)=O.CS(C)=O.c1ccccc1N(=O)=O.c1ccccc1N(=O)=O |
| Title of publication | Porphyrin network solids: examples of supramolecular isomerism, noncentrosymmetric architectures and competing solvation |
| Authors of publication | George, Sumod; Lipstman, Sophia; Muniappan, Sankar; Goldberg, Israel |
| Journal of publication | CrystEngComm |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 5 |
| Pages of publication | 417 |
| a | 8.5521 ± 0.0002 Å |
| b | 11.4432 ± 0.0006 Å |
| c | 19.4875 ± 0.0008 Å |
| α | 87.8501 ± 0.0018° |
| β | 88.857 ± 0.003° |
| γ | 82.044 ± 0.003° |
| Cell volume | 1887.22 ± 0.13 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1016 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1141 |
| Weighted residual factors for all reflections included in the refinement | 0.1364 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7203304.cif |
| 180364 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/33. |
7203304.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203304.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203304.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203304.cif |
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