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Information card for entry 4304892
Preview
| Coordinates | 4304892.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Fe(TpivPP)(1-vinylIm)2] |
|---|---|
| Formula | C88 H92 Fe N12 O4 |
| Calculated formula | C88 H92 Fe N12 O4 |
| SMILES | [Fe]123([n]4c5=C(c6n3c(cc6)C(=c3[n]2c(cc3)C(=c2n1c(=C(c4cc5)c1c(NC(=O)C(C)(C)C)cccc1)cc2)c1c(NC(=O)C(C)(C)C)cccc1)c1c(NC(=O)C(C)(C)C)cccc1)c1c(NC(=O)C(C)(C)C)cccc1)([n]1cn(cc1)C=C)[n]1ccn(c1)C=C.Cc1ccccc1.Cc1ccccc1 |
| Title of publication | Relative Axial Ligand Orientation in Bis(imidazole)iron(II) Porphyrinates: Are "Picket Fence" Derivatives Different? |
| Authors of publication | Jianfeng Li; Smitha M. Nair; Bruce C. Noll; Charles E. Schulz; W. Robert Scheidt |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2008 |
| Journal volume | 47 |
| Pages of publication | 3841 - 3850 |
| a | 13.4924 ± 0.0004 Å |
| b | 28.2916 ± 0.0009 Å |
| c | 20.2542 ± 0.0006 Å |
| α | 90° |
| β | 106.108 ± 0.002° |
| γ | 90° |
| Cell volume | 7427.9 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0796 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1372 |
| Weighted residual factors for all reflections included in the refinement | 0.1476 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278046 (current) | 2022-09-21 | cod/ Updated space group information using the 'cif_filter' program. |
4304892.cif |
| 179086 | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/48. |
4304892.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4304892.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4304892.cif |
| 1163 | 2010-05-11 | cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition. | 4304892.cif |
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