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Information card for entry 7016774
Preview
| Coordinates | 7016774.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | isocyanato-(N,N'-bis(2-oxy-3-methoxy-benzylidene) -1,6-diamino-4-azahexane)-iron(iii) |
|---|---|
| Formula | C22 H25 Fe N4 O5 |
| Calculated formula | C22 H25 Fe N4 O5 |
| SMILES | c12c(cccc1C=[N]1CC[NH]3CCC[N]4=Cc5cccc(c5O[Fe]134(O2)N=C=O)OC)OC |
| Title of publication | Tuning of spin crossover behaviour in iron(iii) complexes involving pentadentate Schiff bases and pseudohalides. |
| Authors of publication | Nemec, Ivan; Herchel, Radovan; Boča, Roman; Trávníček, Zdeněk; Svoboda, Ingrid; Fuess, Hartmut; Linert, Wolfgang |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 39 |
| Pages of publication | 10090 - 10099 |
| a | 10.6953 ± 0.0005 Å |
| b | 25.8533 ± 0.001 Å |
| c | 17.9019 ± 0.0008 Å |
| α | 90° |
| β | 102.45 ± 0.004° |
| γ | 90° |
| Cell volume | 4833.6 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 301 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0816 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1321 |
| Weighted residual factors for all reflections included in the refinement | 0.1508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7016774.cif |
| 179871 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/67. |
7016774.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7016774.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7016774.cif |
| 28070 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7016771, 7016772, 7016773, 7016774, 7016775, 7016776, 7016777, 7016778, 7016779, 7016780, 7016781, 7016782, 7016783, 7016784 via cif-deposit CGI script. |
7016774.cif |
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Users of the data should acknowledge the original authors of the
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