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Information card for entry 4306029
Preview
| Coordinates | 4306029.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | [Fe(abpt)2(tcnome)2] 100K |
|---|---|
| Formula | C40 H26 Fe N20 O2 |
| Calculated formula | C40 H26 Fe N20 O2 |
| SMILES | c1cc[n]2[Fe]3([n]4ccccc4c4[n]3nc(c3ccccn3)n4N)([n]3c(c2c1)n(c(c1ccccn1)n3)N)(N=C=C(C(OC)=C(C#N)C#N)C#N)N=C=C(C(OC)=C(C#N)C#N)C#N |
| Title of publication | The Key Role of the Intermolecular π-π Interactions in the Presence of Spin Crossover in Neutral [Fe(abpt)2A2] Complexes (A = Terminal Monoanion N Ligand) |
| Authors of publication | Gaelle Dupouy; Mathieu Marchivie; Smail Triki; Jean Sala-Pala; Jean-Yves Salaün; Carlos J. Gómez-García; Philippe Guionneau |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2008 |
| Journal volume | 47 |
| Pages of publication | 8921 - 8931 |
| a | 10.7214 ± 0.001 Å |
| b | 14.8234 ± 0.0014 Å |
| c | 11.9618 ± 0.0011 Å |
| α | 90° |
| β | 90.102 ± 0.007° |
| γ | 90° |
| Cell volume | 1901.1 ± 0.3 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 | 0.058 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.0453 |
| Weighted residual factors for all reflections included in the refinement | 0.0473 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4306029.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4306029.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4306029.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4306029.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
4306029.cif |
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