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Information card for entry 4313288
Preview
| Coordinates | 4313288.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H56 Fe N6 O4 |
|---|---|
| Calculated formula | C56 H56 Fe N6 O4 |
| SMILES | O=C(OC)[C@H](C(C)C)[NH2][Fe]123(n4c5=C(C6=[N]3C(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)CC6)c1ccccc1)[NH2][C@H](C(=O)OC)C(C)C |
| Title of publication | Electronic Structure of Iron Chlorins: Characterization of Bis(l-valine methyl ester)(meso-tetraphenylchlorin)iron(III)triflate and Bis(l-valine methyl ester)(meso-tetraphenylchlorin)iron(II) |
| Authors of publication | Gérard Simonneaux; Marwan Kobeissi; Loîc Toupet |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 1644 - 1651 |
| a | 11.5024 ± 0.0002 Å |
| b | 18.4184 ± 0.0003 Å |
| c | 23.658 ± 0.0006 Å |
| α | 90° |
| β | 102.898 ± 0.0006° |
| γ | 90° |
| Cell volume | 4885.63 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1288 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.14 |
| Weighted residual factors for all reflections included in the refinement | 0.1744 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288183 (current) | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
4313288.cif |
| 179188 | 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 4/31/32. |
4313288.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313288.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313288.cif |
| 6357 | 2011-01-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4313288 via cif-deposit CGI script. |
4313288.cif |
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