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Information card for entry 7015738
Preview
| Coordinates | 7015738.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Fe(TiPrP)(2-MeBzIm)2]ClO4 |
|---|---|
| Chemical name | [(5,10,15,20-tetraisopropylporphyrinato)iron(III) (2-methylbenzimidazole)2]perchlorate |
| Formula | C50 H54 Cl7 Fe N8 O4 |
| Calculated formula | C50 H54 Cl7 Fe N8 O4 |
| SMILES | [Fe]123(n4c5=C(c6ccc(=C(c7ccc(C(=c8ccc(C(=c4cc5)C(C)C)[n]38)C(C)C)n27)C(C)C)[n]16)C(C)C)([n]1c(C)[nH]c2c1cccc2)[n]1c([nH]c2c1cccc2)C.Cl(=O)(=O)(=O)[O-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
| Title of publication | Formation and characterization of a six-coordinate iron(III) complex with the most ruffled porphyrin ring. |
| Authors of publication | Ikezaki, Akira; Nakamura, Mikio |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 14 |
| Pages of publication | 3455 - 3458 |
| a | 43.2 ± 0.009 Å |
| b | 11.7 ± 0.002 Å |
| c | 10.682 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5399.1 ± 1.8 Å3 |
| Cell temperature | 223 K |
| Ambient diffraction temperature | 223 K |
| Number of distinct elements | 6 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.1042 |
| Residual factor for significantly intense reflections | 0.0641 |
| Weighted residual factors for significantly intense reflections | 0.1307 |
| Weighted residual factors for all reflections included in the refinement | 0.1487 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.916 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179861 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/57. |
7015738.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7015738.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7015738.cif |
| 21334 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7015738, 7015739 via cif-deposit CGI script. |
7015738.cif |
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