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Information card for entry 7055285
Preview
Coordinates | 7055285.cif |
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Original paper (by DOI) | HTML |
Formula | C26 H20 Fe N14 S2 |
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Calculated formula | C26 H20 Fe N14 S2 |
SMILES | C(=N[Fe]12([n]3ccccc3c3[n]1nc(c1ccccn1)n3N)(N=C=S)[n]1ccccc1c1[n]2nc(c2ncccc2)n1N)=S |
Title of publication | Structural and spectroscopic characterisation of the spin crossover in [Fe(abpt)2(NCS)2] polymorph A |
Authors of publication | Mason, Helen E.; Li, Wei; Carpenter, Michael A.; Hamilton, Michelle L.; Howard, Judith A. K.; Sparkes, Hazel A. |
Journal of publication | New J. Chem. |
Year of publication | 2016 |
Journal volume | 40 |
Journal issue | 3 |
Pages of publication | 2466 |
a | 8.377 ± 0.0009 Å |
b | 9.982 ± 0.0011 Å |
c | 16.1977 ± 0.0017 Å |
α | 90° |
β | 93.306 ± 0.002° |
γ | 90° |
Cell volume | 1352.2 ± 0.3 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 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 | 0.0413 |
Residual factor for significantly intense reflections | 0.0293 |
Weighted residual factors for significantly intense reflections | 0.07 |
Weighted residual factors for all reflections included in the refinement | 0.0752 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Diffraction radiation X-ray symbol | K-L~3~ |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7055285.html
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