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Information card for entry 7101401
Preview
Coordinates | 7101401.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H20 Zr |
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Calculated formula | C20 H20 Zr |
SMILES | C(#CC1CC1)[Zr]12345678([cH]9[cH]7[cH]5[cH]3[cH]19)(C#CC1CC1)[cH]1[cH]8[cH]6[cH]4[cH]21 |
Title of publication | Stereo-Electronic Interaction in Complex Molecules: Cyclopropyl Conjugation with Lewis Acidic Centres Across Connecting Carbon Carbon Triple Bonds |
Authors of publication | Gerhard Erker; Gereon Dierker; Roland Frohlich; Stefan Grimme; Gerald Kehr |
Journal of publication | Chemical Communications |
Year of publication | 2006 |
Journal issue | 37 |
a | 14.261 ± 0.001 Å |
b | 6.462 ± 0.001 Å |
c | 17.607 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1622.6 ± 0.3 Å3 |
Cell temperature | 198 ± 2 K |
Ambient diffraction temperature | 198 ± 2 K |
Number of distinct elements | 3 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.0339 |
Residual factor for significantly intense reflections | 0.0255 |
Weighted residual factors for significantly intense reflections | 0.0702 |
Weighted residual factors for all reflections included in the refinement | 0.0748 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
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/7101401.html
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Users of the data should acknowledge the original authors of the
structural data.