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Information card for entry 4107352
Preview
| Coordinates | 4107352.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H63 Cl2 Fe N7 O11 |
|---|---|
| Calculated formula | C42 H63 Cl2 Fe N7 O11 |
| SMILES | [Fe]12345[N](CCN(CC[N]5=Cc5[n]2cc(OCCCCCC)cc5)CC[N]4=Cc2[n]3cc(OCCCCCC)cc2)=Cc2[n]1cc(OCCCCCC)cc2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Does the Solid-Liquid Crystal Phase Transition Provoke the Spin-State Change in Spin-Crossover Metallomesogens? |
| Authors of publication | Maksym Seredyuk; Ana B. Gaspar; Vadim Ksenofontov; Yury Galyametdinov; Joachim Kusz; Philipp Gütlich |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 1431 - 1439 |
| a | 14.541 ± 0.003 Å |
| b | 18.514 ± 0.004 Å |
| c | 19.462 ± 0.004 Å |
| α | 74.96 ± 0.03° |
| β | 88.13 ± 0.03° |
| γ | 68.18 ± 0.03° |
| Cell volume | 4686 ± 2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0907 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1288 |
| Weighted residual factors for all reflections included in the refinement | 0.1454 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4107352.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. |
4107352.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4107352.cif |
| 55017 | 2012-05-02 | cif/ Adding structures of 4107352 via cif-deposit CGI script. |
4107352.cif |
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Users of the data should acknowledge the original authors of the
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