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Information card for entry 7035549
Preview
| Coordinates | 7035549.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Fe(MbenTpivPP)(1-MeIm)2](1-MeIm) |
|---|---|
| Formula | C78 H79 Fe N14 O4 |
| Calculated formula | C78 H79 Fe N14 O4 |
| SMILES | [Fe]123(n4c5ccc4C(=c4[n]1c(C(=c1n3c(=C(c3[n]2c(=C5c2c(NC(=O)C(C)(C)C)cccc2)cc3)c2c(NC(=O)C(C)(C)C)cccc2)cc1)c1ccccc1NC(=O)c1ccccc1)cc4)c1ccccc1NC(=O)C(C)(C)C)([n]1cn(cc1)C)[n]1ccn(c1)C.n1(cc[nH+]c1)C |
| Title of publication | Synthesis and characterization of a modified "picket fence" porphyrin complex - stronger π bonding interactions between Fe(ii) and axial ligands. |
| Authors of publication | He, Baiyin; Schulz, Charles E.; Li, Jianfeng |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 30 |
| Pages of publication | 13651 - 13661 |
| a | 22.6252 ± 0.0015 Å |
| b | 15.1697 ± 0.0009 Å |
| c | 20.6703 ± 0.0012 Å |
| α | 90° |
| β | 101.996 ± 0.002° |
| γ | 90° |
| Cell volume | 6939.5 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0841 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.1343 |
| Weighted residual factors for all reflections included in the refinement | 0.1472 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7035549.cif |
| 153160 | 2015-08-08 | cif/ Updating files of 7035549 Original log message: Adding full bibliography for 7035549.cif. |
7035549.cif |
| 139626 | 2015-06-25 | cif/ Adding structures of 7035549 via cif-deposit CGI script. |
7035549.cif |
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