Information card for entry 2022217
Chemical name |
Tetra-<i>n</i>-butylammonium bis[6,6'-bis(tetrazol-1-id-5-yl)-2,2'-bipyridine]iron(III) methanol hemisolvate dihydrate |
Formula |
C40.5 H54 Fe N21 O2.5 |
Calculated formula |
C40.5 H54 Fe N21 O2.5 |
Title of publication |
A rare octacoordinated mononuclear iron(III) spin-crossover compound: synthesis, crystal structure and magnetic properties |
Authors of publication |
Hao, Xiaoyun; Cao, Tong; Dou, Yong; Yang, Lu; Zhou, Zhen; Zhang, Daopeng; Hao, Hongguo |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2020 |
Journal volume |
76 |
Journal issue |
9 |
a |
12.5006 ± 0.001 Å |
b |
12.7609 ± 0.001 Å |
c |
15.0775 ± 0.0016 Å |
α |
84.538 ± 0.008° |
β |
86.265 ± 0.007° |
γ |
85.919 ± 0.007° |
Cell volume |
2384 ± 0.4 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
5 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0994 |
Residual factor for significantly intense reflections |
0.0685 |
Weighted residual factors for significantly intense reflections |
0.1664 |
Weighted residual factors for all reflections included in the refinement |
0.1905 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.069 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2022217.html