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Information card for entry 4318487
Preview
| Coordinates | 4318487.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | porphycene |
|---|---|
| Chemical name | Fluoro[(3,6,13,16-Tetraethyl-2,7,12,17- tetramethylporphycenato)iron(III)] |
| Formula | C33 H37 Cl3 F Fe N4 |
| Calculated formula | C33 H37 Cl3 F Fe N4 |
| SMILES | [Fe]123(F)n4c5c(c(c4c4[n]1c(c(c4CC)C)=CC=c1[n]2c(c(c1C)CC)c1n3c(c(c1CC)C)C=C5)CC)C.C(Cl)(Cl)Cl |
| Title of publication | Molecular Structures of Five-Coordinated Halide Ligated Iron(III) Porphyrin, Porphycene, and Corrphycene Complexes |
| Authors of publication | Yoshiki Ohgo; Saburo Neya; Takahisa Ikeue; Masashi Takahashi; Masuo Takeda; Noriaki Funasaki; Mikio Nakamura |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 4627 - 4629 |
| a | 14.5522 ± 0.0007 Å |
| b | 10.2165 ± 0.0004 Å |
| c | 22.0725 ± 0.0013 Å |
| α | 90° |
| β | 100.77 ± 0.002° |
| γ | 90° |
| Cell volume | 3223.8 ± 0.3 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0963 |
| Residual factor for significantly intense reflections | 0.0715 |
| Weighted residual factors for significantly intense reflections | 0.1779 |
| Weighted residual factors for all reflections included in the refinement | 0.1918 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179264 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/84. |
4318487.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318487.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318487.cif |
| 15201 | 2011-03-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4318487 via cif-deposit CGI script. |
4318487.cif |
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