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Information card for entry 4107513
Preview
| Coordinates | 4107513.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Fe(TPP)(2-MeHIm)] |
|---|---|
| Formula | C100 H74 Fe2 N14 |
| Calculated formula | C100 H74 Fe2 N14 |
| SMILES | [Fe]123(n4c5=C(c6[n]3c(=C(c3n2c(cc3)C(=c2[n]1c(cc2)C(=c4cc5)c1ccccc1)c1ccccc1)c1ccccc1)cc6)c1ccccc1)[n]1c([nH]cc1)C.[Fe]123(n4c5=C(c6[n]3c(=C(c3n2c(cc3)C(=c2[n]1c(cc2)C(=c4cc5)c1ccccc1)c1ccccc1)c1ccccc1)cc6)c1ccccc1)[n]1c([nH]cc1)C.n1c([nH]cc1)C |
| Title of publication | Hydrogen Bonding Effects on the Electronic Configuration of Five-Coordinate High-Spin Iron(II) Porphyrinates |
| Authors of publication | Chuanjiang Hu; Bruce C. Noll; Paula M. B. Piccoli; Arthur J. Schultz; Charles E. Schulz; W. Robert Scheidt |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 3127 - 3136 |
| a | 13.1854 ± 0.0002 Å |
| b | 17.5883 ± 0.0003 Å |
| c | 19.0189 ± 0.0003 Å |
| α | 111.751 ± 0.001° |
| β | 100.371 ± 0.001° |
| γ | 95.742 ± 0.001° |
| Cell volume | 3962 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0552 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0865 |
| Weighted residual factors for all reflections included in the refinement | 0.0944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178821 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/75. |
4107513.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4107513.cif |
| 55199 | 2012-05-04 | cif/ Adding structures of 4107513 via cif-deposit CGI script. |
4107513.cif |
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