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Information card for entry 4306598
Preview
| Coordinates | 4306598.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Fe(OEP-CH2-CH2-OEP)]2O, 3a |
|---|---|
| Formula | C76 H93 Fe2 N9 O |
| Calculated formula | C76 H93 Fe2 N9 O |
| SMILES | [Fe]1234O[Fe]567[n]8c9=C(CCC%10=c%11[n]1c(c(c%11CC)CC)C=c1n2c(=Cc2[n]3c(=Cc3n4c%10c(c3CC)CC)c(c2CC)CC)c(c1CC)CC)c1n7c(C=c2[n]6c(C=c3n5c(=Cc8c(c9CC)CC)c(c3CC)CC)c(c2CC)CC)c(c1CC)CC.N#CC |
| Title of publication | Remarkably Bent, Ethane-Linked, Diiron(III) μ-Oxobisporphyrin: Synthesis, Structure, Conformational Switching, and Photocatalytic Oxidation |
| Authors of publication | Sudip Kumar Ghosh; Ranjan Patra; Sankar Prasad Rath |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2008 |
| Journal volume | 47 |
| Pages of publication | 10196 - 10198 |
| a | 16.475 ± 0.004 Å |
| b | 15.317 ± 0.003 Å |
| c | 26.587 ± 0.006 Å |
| α | 90° |
| β | 96.988 ± 0.004° |
| γ | 90° |
| Cell volume | 6659 ± 3 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.098 |
| Residual factor for significantly intense reflections | 0.0664 |
| Weighted residual factors for significantly intense reflections | 0.1457 |
| Weighted residual factors for all reflections included in the refinement | 0.165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179103 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/65. |
4306598.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4306598.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4306598.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
4306598.cif |
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