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Information card for entry 7700102
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Coordinates | 7700102.cif |
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Original paper (by DOI) | HTML |
Common name | thtrz-S 100 K |
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Chemical name | [Fe2(NCS)4(thtrz)5].4MeOH |
Formula | C43 H46 Fe2 N24 O4 S9 |
Calculated formula | C39 H30 Fe2 N24 S9 |
Title of publication | Heteroatom substitution effects in spin crossover dinuclear complexes. |
Authors of publication | Zaiter, Samantha; Kirk, Charlotte; Taylor, Matthew; Klein, Y. Maximilian; Housecroft, Catherine E.; Sciortino, Natasha F.; Clements, John E.; Cooper, Richard I.; Kepert, Cameron J.; Neville, Suzanne M. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2019 |
Journal volume | 48 |
Journal issue | 21 |
Pages of publication | 7337 - 7343 |
a | 20.9095 ± 0.0009 Å |
b | 13.9867 ± 0.0004 Å |
c | 21.1519 ± 0.0008 Å |
α | 90° |
β | 108.665 ± 0.004° |
γ | 90° |
Cell volume | 5860.6 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.1416 |
Residual factor for significantly intense reflections | 0.0646 |
Weighted residual factors for significantly intense reflections | 0.1143 |
Weighted residual factors for all reflections included in the refinement | 0.1349 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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