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Information card for entry 4113014
Preview
Coordinates | 4113014.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H24 Cl2 |
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Calculated formula | C20 H24 Cl2 |
SMILES | [C@]12(CC[C@@H](C[C@@H]1c1ccc([C@H]3[C@@]4(CC[C@H](C3)C4)Cl)cc1)C2)Cl |
Title of publication | Frustrated β-Chloride Elimination. Selective Arene Alkylation by α-Chloronorbornene Catalyzed by Electrophilic Metallocenium Ion Pairs |
Authors of publication | Aswini K. Dash; Tryg R. Jensen; Charlotte L. Stern; Tobin J. Marks |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2004 |
Journal volume | 126 |
Pages of publication | 12528 - 12540 |
a | 11.931 ± 0.003 Å |
b | 11.152 ± 0.002 Å |
c | 12.3422 ± 0.0013 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1642.2 ± 0.5 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 K |
Number of distinct elements | 3 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0438 |
Residual factor for significantly intense reflections | 0.0381 |
Weighted residual factors for significantly intense reflections | 0.1071 |
Weighted residual factors for all reflections included in the refinement | 0.1134 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
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/4113014.html
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