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Information card for entry 7016776
Preview
Coordinates | 7016776.cif |
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Original paper (by DOI) | HTML |
Formula | C30 H28 Fe N5 O2 S |
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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 | 11.402 ± 0.0006 Å |
b | 16.8606 ± 0.0009 Å |
c | 14.2524 ± 0.0008 Å |
α | 90° |
β | 96.143 ± 0.005° |
γ | 90° |
Cell volume | 2724.2 ± 0.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.0353 |
Residual factor for significantly intense reflections | 0.0305 |
Weighted residual factors for significantly intense reflections | 0.0701 |
Weighted residual factors for all reflections included in the refinement | 0.0719 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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