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Information card for entry 4318482
Preview
| Coordinates | 4318482.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | corrphycene |
|---|---|
| Chemical name | Bromo[(2,7,12,17-tetraethyl-3,6,11,18- tetramethylcorrphycenato)iron(III)] |
| Formula | C33 H37 Br Cl3 Fe N4 |
| Calculated formula | C33 H37 Br Cl3 Fe N4 |
| SMILES | Br[Fe]123n4c5c(c(c4c4n1c(c(c4C)CC)C=c1[n]2c(c(c1C)CC)C=Cc1[n]3c(c(c1CC)C)=C5)C)CC.ClC(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 | 11.1544 ± 0.0009 Å |
| b | 12.2744 ± 0.0009 Å |
| c | 12.593 ± 0.0013 Å |
| α | 84.862 ± 0.006° |
| β | 89.61 ± 0.008° |
| γ | 74.1 ± 0.002° |
| Cell volume | 1651.2 ± 0.2 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 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 | 0.0955 |
| Residual factor for significantly intense reflections | 0.0734 |
| Weighted residual factors for significantly intense reflections | 0.196 |
| Weighted residual factors for all reflections included in the refinement | 0.2138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| 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. |
4318482.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318482.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318482.cif |
| 15196 | 2011-03-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4318482 via cif-deposit CGI script. |
4318482.cif |
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