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Information card for entry 4110513
Preview
| Coordinates | 4110513.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H56 |
|---|---|
| Calculated formula | C32 H56 |
| SMILES | C12(C3(C(=C(C1(C(=C(C23CCC)CCC)CCC)CCC)CCC)CCC)CCC)CCC |
| Title of publication | Metal-Mediated Efficient Synthesis, Structural Characterization, and Skeletal Rearrangement of Octasubstituted Semibullvalenes |
| Authors of publication | Chao Wang; Jian Yuan; Guotao Li; Zitao Wang; Shiwei Zhang; Zhenfeng Xi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 4564 - 4565 |
| a | 35.708 ± 0.007 Å |
| b | 19.298 ± 0.004 Å |
| c | 21.697 ± 0.004 Å |
| α | 90° |
| β | 122.34 ± 0.03° |
| γ | 90° |
| Cell volume | 12632 ± 6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1496 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.0849 |
| Weighted residual factors for all reflections included in the refinement | 0.0956 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.891 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
4110513.cif |
| 178876 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/05. |
4110513.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110513.cif |
| 59312 | 2012-06-05 | cif/ Adding structures of 4110513 via cif-deposit CGI script. |
4110513.cif |
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Users of the data should acknowledge the original authors of the
structural data.