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Information card for entry 7016311
Preview
Coordinates | 7016311.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | decamethylferrocene-dibromonaphthoquinone complex |
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Chemical name | decamethylferrocene-dibromonaphthoquinone complex |
Formula | C40 H38 Br4 Fe O4 |
Calculated formula | C40 H38 Br4 Fe O4 |
SMILES | [c]12([c]3([Fe]4567891([c]([c]34C)([c]28C)C)[c]1([c]5([c]6([c]7([c]91C)C)C)C)C)C)C.BrC1=C(Br)C(=O)c2ccccc2C1=O.O=C1C(=C(Br)C(=O)c2ccccc12)Br |
Title of publication | Charge-transfer complexes from decamethylferrocene and 1,4-quinone derivatives: neutral-ionic phase diagrams for metallocene complexes. |
Authors of publication | Mochida, Tomoyuki; Funasako, Yusuke; Azumi, Hiroko |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 36 |
Pages of publication | 9221 - 9228 |
a | 14.0046 ± 0.0012 Å |
b | 8.4462 ± 0.0007 Å |
c | 15.2741 ± 0.0013 Å |
α | 90° |
β | 95.616 ± 0.001° |
γ | 90° |
Cell volume | 1798 ± 0.3 Å3 |
Cell temperature | 173 K |
Ambient diffraction temperature | 173 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0262 |
Residual factor for significantly intense reflections | 0.0214 |
Weighted residual factors for significantly intense reflections | 0.0536 |
Weighted residual factors for all reflections included in the refinement | 0.0552 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.