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Information card for entry 2231150
Preview
Coordinates | 2231150.cif |
---|---|
Structure factors | 2231150.hkl |
Original IUCr paper | HTML |
Common name | octamethylferrocenium bromanilate |
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Chemical name | 1,1',2,2',3,3',4,4'-Octamethylferrocenium 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate |
Formula | C24 H27 Br2 Fe O4 |
Calculated formula | C24 H27 Br2 Fe O4 |
SMILES | [c]12([c]3([c]4([c]5([cH]1[Fe]16782345[c]2([c]1([c]6([c]7([cH]82)C)C)C)C)C)C)C)C.O=C1C(Br)=C([O-])C(=O)C(=C1O)Br |
Title of publication | 1,1',2,2',3,3',4,4'-Octamethylferrocenium 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate |
Authors of publication | Mochida, Tomoyuki |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 8 |
Pages of publication | m1012 |
a | 14.7106 ± 0.0015 Å |
b | 10.4938 ± 0.0011 Å |
c | 14.9461 ± 0.0015 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2307.2 ± 0.4 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 62 |
Hermann-Mauguin space group symbol | P n m a |
Hall space group symbol | -P 2ac 2n |
Residual factor for all reflections | 0.0928 |
Residual factor for significantly intense reflections | 0.0409 |
Weighted residual factors for significantly intense reflections | 0.0703 |
Weighted residual factors for all reflections included in the refinement | 0.0839 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2231150.html
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