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Information card for entry 7008191
Preview
| Coordinates | 7008191.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C64 H82 Fe2 O13 |
|---|---|
| Calculated formula | C64 H82 Fe2 O13 |
| SMILES | [Fe]12345[O]=C(C(C)(C)C)C=C(O1)c1cccc(c1)C1=CC(=[O][Fe]67(O1)(OC(=CC(=[O]6)C(C)(C)C)c1cccc(C(=[O]3)C=C(O2)C(C)(C)C)c1)[O]=C(c1cccc(C(=CC(=[O]4)C(C)(C)C)O5)c1)C=C(O7)C(C)(C)C)C(C)(C)C.CCOCC |
| Title of publication | Dinuclear bis-beta-diketonato ligand derivatives of iron(III) and copper(II) and use of the latter as components for the assembly of extended metallo-supramolecular structures. |
| Authors of publication | Clegg, Jack K.; Lindoy, Leonard F.; McMurtrie, John C.; Schilter, David |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2005 |
| Journal issue | 5 |
| Pages of publication | 857 - 864 |
| a | 17.6982 ± 0.0015 Å |
| b | 19.0959 ± 0.0016 Å |
| c | 20.157 ± 0.0017 Å |
| α | 90° |
| β | 111.649 ± 0.001° |
| γ | 90° |
| Cell volume | 6331.8 ± 0.9 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.072 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1159 |
| Weighted residual factors for all reflections included in the refinement | 0.1334 |
| 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 |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7008191.cif |
| 179785 | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/81. |
7008191.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7008191.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7008191.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7008191.cif |
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Users of the data should acknowledge the original authors of the
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