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Information card for entry 4505675
Preview
| Coordinates | 4505675.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | C60^.^μ-O[Fe(OEP)]~2~^.^benzene |
|---|---|
| Formula | C138 H94 Fe2 N8 O |
| Calculated formula | C138 H94 Fe2 N8 O |
| SMILES | c12c3c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c1c1c6c5c9c5c4c4c3c8c3c2c2c7c%10c1c1c2c3c4c5c61.[Fe]123(O[Fe]456[n]7c8=Cc9n6c(C=c6[n]5c(C=c5n4c(=Cc7c(c8CC)CC)c(c5CC)CC)c(c6CC)CC)c(c9CC)CC)[n]4c5=Cc6n3c(C=c3[n]2c(C=c2n1c(=Cc4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC.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 | 17.1533 ± 0.0006 Å |
| b | 24.0768 ± 0.0009 Å |
| c | 23.5407 ± 0.0009 Å |
| α | 90° |
| β | 102.194 ± 0.001° |
| γ | 90° |
| Cell volume | 9502.9 ± 0.6 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0819 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1139 |
| Weighted residual factors for all reflections included in the refinement | 0.1258 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| 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. |
4505675.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505675.cif |
| 53685 | 2012-04-20 | cif/ Adding structures of 4505675 via cif-deposit CGI script. |
4505675.cif |
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Users of the data should acknowledge the original authors of the
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