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Information card for entry 7013089
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Coordinates | 7013089.cif |
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Original paper (by DOI) | HTML |
Common name | 1,1ï-bis(1,3-dithiane-2-yl)-ferrocene |
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Chemical name | 1,1ï-bis(1,3-dithiane-2-yl)-ferrocene |
Formula | C18 H22 Fe S4 |
Calculated formula | C18 H22 Fe S4 |
SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C1SCCCS1)[c]1([cH]5[cH]6[cH]7[cH]81)C1SCCCS1 |
Title of publication | Synthesis, crystal structures, and electrospray ionisation mass spectrometry investigations of ether- and thioether-substituted ferrocenes |
Authors of publication | Hartinger, Christian G.; Nazarov, Alexey A.; Chevchenko, Vladimir; Arion, Vladimir B.; Galanski, Markus; Keppler, Bernhard K. |
Journal of publication | Dalton Transactions |
Year of publication | 2003 |
Journal issue | 15 |
Pages of publication | 3098 |
a | 12.203 ± 0.002 Å |
b | 18.686 ± 0.004 Å |
c | 9.861 ± 0.002 Å |
α | 90° |
β | 125.43 ± 0.03° |
γ | 90° |
Cell volume | 1832.2 ± 0.9 Å3 |
Cell temperature | 110 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 9 |
Hermann-Mauguin space group symbol | C 1 c 1 |
Hall space group symbol | C -2yc |
Residual factor for all reflections | 0.0324 |
Residual factor for significantly intense reflections | 0.029 |
Weighted residual factors for significantly intense reflections | 0.0612 |
Weighted residual factors for all reflections included in the refinement | 0.0623 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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