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Information card for entry 7060831
Preview
Coordinates | 7060831.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | bis(3,5-bis(pyridin-2-yl)-4H-1,2,4-triazol-4-amine)-bis(isothiocyanato)-Iron (II) |
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Formula | C26 H20 Fe N14 S2 |
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 | 10.6433 ± 0.0007 Å |
b | 15.3285 ± 0.0016 Å |
c | 16.4392 ± 0.0011 Å |
α | 90° |
β | 107.475 ± 0.004° |
γ | 90° |
Cell volume | 2558.2 ± 0.4 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 | 0.0642 |
Residual factor for significantly intense reflections | 0.0466 |
Weighted residual factors for significantly intense reflections | 0.1111 |
Weighted residual factors for all reflections included in the refinement | 0.1213 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.56086 Å |
Diffraction radiation type | AgKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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