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Information card for entry 7016777
Preview
| Coordinates | 7016777.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H28 Fe N5 O2 S |
|---|---|
| Calculated formula | C30 H28 Fe N5 O2 S |
| SMILES | c12ccc3ccccc3c1C=[N]1CCC[NH]3CC[N]4=Cc5c6ccccc6ccc5O[Fe]134(N=C=S)O2.CC#N |
| 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 | 11.2861 ± 0.0004 Å |
| b | 16.9335 ± 0.0006 Å |
| c | 14.4691 ± 0.0005 Å |
| α | 90° |
| β | 96.099 ± 0.003° |
| γ | 90° |
| Cell volume | 2749.58 ± 0.17 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0308 |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for significantly intense reflections | 0.0611 |
| Weighted residual factors for all reflections included in the refinement | 0.0622 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| 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. |
7016777.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. |
7016777.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7016777.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7016777.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. |
7016777.cif |
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Users of the data should acknowledge the original authors of the
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