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Information card for entry 7060825
Preview
Coordinates | 7060825.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 |
Title of publication | Structural studies into the spin crossover behaviour of Fe(abpt)2(NCS)2 polymorphs B and D |
Authors of publication | Mason, Helen E.; Musselle-Sexton, Jake R. C.; Howard, Judith A. K.; Probert, Michael R.; Sparkes, Hazel A. |
Journal of publication | New Journal of Chemistry |
Year of publication | 2021 |
Journal volume | 45 |
Journal issue | 31 |
Pages of publication | 14014 - 14023 |
a | 10.76 ± 0.002 Å |
b | 15.808 ± 0.006 Å |
c | 17.253 ± 0.004 Å |
α | 90° |
β | 106.721 ± 0.012° |
γ | 90° |
Cell volume | 2810.5 ± 1.4 Å3 |
Cell temperature | 296.15 K |
Ambient diffraction temperature | 296.15 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 | 0.0604 |
Residual factor for significantly intense reflections | 0.0396 |
Weighted residual factors for significantly intense reflections | 0.0925 |
Weighted residual factors for all reflections included in the refinement | 0.1028 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.56086 Å |
Diffraction radiation type | AgKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7060825.html
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