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Information card for entry 4103889
Preview
| Coordinates | 4103889.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C45 H57 B F10 Si2 Zr |
|---|---|
| Calculated formula | C45 H57 B F10 Si2 Zr |
| SMILES | [Zr]123456789%10%11([CH](=[C]1([Si](C)(C)C)[C]2#[C]3[Si](C)(C)C)B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)([cH]1[cH]4[cH]5[cH]6[c]1%10C(C)(C)C)[cH]1[cH]7[cH]8[cH]9[c]1%11C(C)(C)C.CCCCC |
| Title of publication | Five-Membered Zirconacycloallenoids: Synthesis and Characterization of Members of a Unique Class of Internally Metal-Stabilized Bent Allenoid Compounds |
| Authors of publication | Juri Ugolotti; Gerald Kehr; Roland Fröhlich; Stefan Grimme; Gerhard Erker |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 1996 - 2007 |
| a | 12.0655 ± 0.0001 Å |
| b | 14.5258 ± 0.0002 Å |
| c | 15.7909 ± 0.0003 Å |
| α | 111.166 ± 0.001° |
| β | 94.238 ± 0.001° |
| γ | 111.542 ± 0.001° |
| Cell volume | 2331.55 ± 0.07 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0652 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1061 |
| Weighted residual factors for all reflections included in the refinement | 0.1163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178784 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/38. |
4103889.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103889.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103889.cif |
| 28365 | 2011-10-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4103889 via cif-deposit CGI script. |
4103889.cif |
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Users of the data should acknowledge the original authors of the
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