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Information card for entry 4505676
Preview
| Coordinates | 4505676.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2C60^.^{Fe(OEPO)}~2~^.^4benzene |
|---|---|
| Formula | C216 H110 Fe2 N8 O2 |
| Calculated formula | C216 H110 Fe2 N8 O2 |
| SMILES | c12c3c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c1c1c6c%11c%12c1c%10c7c1c2c2c8c3c3c4c(c9c56)c%11c3c2c%121.n12c3=Cc4[n]5[Fe]672[n]2c(C=c1c(c3CC)CC)c(c(c2=C(O[Fe]123[n]8c9=Cc%10n1c(C=c1[n]2c(C(=c2n3c(=Cc8c(c9CC)CC)c(c2CC)CC)O6)c(c1CC)CC)c(c%10CC)CC)c1n7c(c(c1CC)CC)C=c5c(c4CC)CC)CC)CC.c1ccccc1.c1ccccc1.c12c3c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c1c1c6c5c9c5c4c4c3c8c3c2c2c7c%10c1c1c2c3c4c5c61.c1ccccc1.c1ccccc1 |
| Title of publication | Cocrystallization of Binuclear Iron(III) Porphyrins with C60: Bending of μ-O{FeIII(Octaethylporphyrin)} and the First Structure of the Iron(III) Octaethyloxophlorin Dimer |
| Authors of publication | Lee, Hon Man; Olmstead, Marilyn M.; Gross, Garrett G.; Balch, Alan L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2003 |
| Journal volume | 3 |
| Journal issue | 5 |
| Pages of publication | 691 |
| a | 13.9535 ± 0.0014 Å |
| b | 14.3027 ± 0.0014 Å |
| c | 18.0856 ± 0.0018 Å |
| α | 89.645 ± 0.002° |
| β | 73.061 ± 0.002° |
| γ | 78.488 ± 0.002° |
| Cell volume | 3378.1 ± 0.6 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 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 | 0.1439 |
| Residual factor for significantly intense reflections | 0.0624 |
| Weighted residual factors for significantly intense reflections | 0.1341 |
| Weighted residual factors for all reflections included in the refinement | 0.159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.853 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179591 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/56. |
4505676.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505676.cif |
| 53686 | 2012-04-20 | cif/ Adding structures of 4505676 via cif-deposit CGI script. |
4505676.cif |
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