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Information card for entry 4314131
Preview
Coordinates | 4314131.cif |
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Original paper (by DOI) | HTML |
Formula | C40 H50 Br Fe N2 O2 |
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Calculated formula | C40 H50 Br Fe N2 O2 |
SMILES | Br[Fe]12(N(c3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)c1ccccc1)N(c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)c1ccccc1 |
Title of publication | S =3/2 <‒> S =1/2 Spin Crossover Behavior in Five-Coordinate Halido- and Pseudohalido-bis(o-iminobenzosemiquinonato)iron(III) Complexes |
Authors of publication | Hyungphil Chun; Eckhard Bill; Thomas Weyhermüller; Karl Wieghardt |
Journal of publication | Inorganic Chemistry |
Year of publication | 2003 |
Journal volume | 42 |
Pages of publication | 5612 - 5620 |
a | 10.7103 ± 0.0008 Å |
b | 13.1952 ± 0.0008 Å |
c | 14.023 ± 0.001 Å |
α | 74.77 ± 0.01° |
β | 79.79 ± 0.01° |
γ | 76.51 ± 0.01° |
Cell volume | 1845.2 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0496 |
Residual factor for significantly intense reflections | 0.0424 |
Weighted residual factors for significantly intense reflections | 0.1034 |
Weighted residual factors for all reflections included in the refinement | 0.1091 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4314131.html
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