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Information card for entry 7208118
Preview
| Coordinates | 7208118.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C58 H38 Fe N6 |
|---|---|
| Calculated formula | C58 H38 Fe N6 |
| SMILES | C1(=c2ccc3=C(c4ccc5=C(c6ccc7C(=c8ccc1[n]8[Fe](n67)([N]#Cc1ccccc1)([n]45)(n23)[N]#Cc1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Coordination of fullerene C60 and benzonitrile to iron(ii) tetraphenylporphyrin in the FeIITPP·C60·(C6H4Cl2)2·(C6H14)0.5 and FeIITPP·(C6H5CN)2 complexes |
| Authors of publication | Konarev, Dmitri V.; Khasanov, Salavat S.; Faraonov, Maxim A.; Lyubovskaya, Rimma N. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 13 |
| Pages of publication | 4350 |
| a | 10.7512 ± 0.0005 Å |
| b | 10.9907 ± 0.0005 Å |
| c | 11.0421 ± 0.0005 Å |
| α | 73.687 ± 0.001° |
| β | 72.95 ± 0.001° |
| γ | 62.057 ± 0.001° |
| Cell volume | 1085.97 ± 0.09 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.048 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0818 |
| Weighted residual factors for all reflections included in the refinement | 0.089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
7208118.cif |
| 180412 | 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 7/20/81. |
7208118.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208118.cif |
| 62794 | 2012-07-09 | cif/ Adding structures of 7208117, 7208118 via cif-deposit CGI script. |
7208118.cif |
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