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Information card for entry 4083748
Preview
Coordinates | 4083748.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C52 H56 Cl4 O4 Zr2 |
---|---|
Calculated formula | C52 H56 Cl4 O4 Zr2 |
SMILES | C1(=C(C(=O)[O]2[Zr]3456789%101([cH]1[cH]3[cH]5[cH]6[cH]71)([cH]1[cH]4[cH]8[cH]9[cH]%101)[O]1C(=O)C(=C(C(C)(C)C)[Zr]3456789%1021([cH]1[cH]3[cH]4[cH]5[cH]61)[cH]1[cH]7[cH]8[cH]9[cH]%101)/C=C/c1ccccc1)/C=C/c1ccccc1)C(C)(C)C.ClCCl.C(Cl)Cl |
Title of publication | Catalytic Formation of Five-Membered Zirconacycloallenoids and Their Reaction with Carbon Dioxide |
Authors of publication | Podiyanachari, Santhosh Kumar; Bender, Georg; Daniliuc, Constantin G.; Kehr, Gerald; Erker, Gerhard |
Journal of publication | Organometallics |
Year of publication | 2014 |
Pages of publication | 140626102055005 |
a | 9.1545 ± 0.0002 Å |
b | 10.6089 ± 0.0003 Å |
c | 13.1114 ± 0.0004 Å |
α | 76.948 ± 0.001° |
β | 73.635 ± 0.001° |
γ | 83.561 ± 0.001° |
Cell volume | 1188.61 ± 0.06 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0474 |
Residual factor for significantly intense reflections | 0.0437 |
Weighted residual factors for significantly intense reflections | 0.1097 |
Weighted residual factors for all reflections included in the refinement | 0.1128 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
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/4083748.html
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Users of the data should acknowledge the original authors of the
structural data.