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Information card for entry 4112769
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Coordinates | 4112769.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | [Fe4(5-Br-sae)4(MeOH)4] |
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Formula | C42 H56 Br4 Fe4 N4 O14 |
Calculated formula | C41 H44 Br4 Fe4 N4 O13 |
SMILES | [Fe]1234(Oc5ccc(Br)cc5C=[N]4CC[O]41[Fe]156([O]72[Fe]28(Oc9ccc(Br)cc9C=[N]8CC7)([OH]C)[O]5([Fe]574(Oc4ccc(Br)cc4C=[N]7CC[O]325)OC)CC[N]6=Cc2c(O1)ccc(Br)c2)OC)OC.CO |
Title of publication | Single-Molecule Magnets of Ferrous Cubes: Structurally Controlled Magnetic Anisotropy |
Authors of publication | Hiroki Oshio; Norihisa Hoshino; Tasuku Ito; Motohiro Nakano |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2004 |
Journal volume | 126 |
Pages of publication | 8805 - 8812 |
a | 14.609 ± 0.003 Å |
b | 16.08 ± 0.003 Å |
c | 21.98 ± 0.004 Å |
α | 80.253 ± 0.006° |
β | 87.931 ± 0.007° |
γ | 86.608 ± 0.007° |
Cell volume | 5078.1 ± 1.7 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1413 |
Residual factor for significantly intense reflections | 0.064 |
Weighted residual factors for significantly intense reflections | 0.1376 |
Weighted residual factors for all reflections included in the refinement | 0.1563 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.785 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178898 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/27. |
4112769.cif |
120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112769.cif |
65182 | 2012-09-05 | cif/ Adding structures of 4112769 via cif-deposit CGI script. |
4112769.cif |
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Users of the data should acknowledge the original authors of the
structural data.