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Information card for entry 4081657
Preview
Coordinates | 4081657.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C46 H44 Fe2 O4 |
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Calculated formula | C46 H44 Fe2 O4 |
SMILES | [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1([cH]8[cH]7[cH]6[cH]51)c1c2ccccc2c(c2c1[C@@H]1C=C[C@H]2C(=C1C(=O)OC)C(=O)OC)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91.C1CCCCC1 |
Title of publication | Diels‒Alder Reactions of 9-Ferrocenyl- and 9,10-Diferrocenylanthracene: Steric Control of 9,10- versus 1,4-Cycloaddition |
Authors of publication | Nikitin, Kirill; Müller-Bunz, Helge; McGlinchey, Michael J. |
Journal of publication | Organometallics |
Year of publication | 2013 |
Journal volume | 32 |
Journal issue | 20 |
Pages of publication | 6118 |
a | 11.5954 ± 0.0002 Å |
b | 9.5005 ± 0.0001 Å |
c | 32.186 ± 0.0005 Å |
α | 90° |
β | 99.437 ± 0.002° |
γ | 90° |
Cell volume | 3497.69 ± 0.09 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0329 |
Residual factor for significantly intense reflections | 0.0317 |
Weighted residual factors for significantly intense reflections | 0.0827 |
Weighted residual factors for all reflections included in the refinement | 0.0834 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/4081657.html
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Users of the data should acknowledge the original authors of the
structural data.