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Information card for entry 4108431
Preview
| Coordinates | 4108431.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C96 H5 Br F36 |
|---|---|
| Calculated formula | C96 H5 Br F36 |
| SMILES | c12C3(c4c5C6(c1c1c7c8c2C2(c9c3c3c4c4c%10c5C5(c%11c6c1c1c6c7c7C%12(c8c2C2(c8c9c9c3C3(c4c4c%13c%10c5c5C%10(c%11c1C1(c6c6c7c7c%12c2c2c8c8c9c3c3C4(c4c%13c5c5c%10c1c1c6c6c7c2C2(c8c3C3(c4c5c1c3c62)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.Brc1ccccc1 |
| Title of publication | Synthesis and X-ray or NMR/DFT Structure Elucidation of Twenty-One New Trifluoromethyl Derivatives of Soluble Cage Isomers of C76, C78, C84, and C90 |
| Authors of publication | Ivan E. Kareev; Alexey A. Popov; Igor V. Kuvychko; Natalia B. Shustova; Sergey F. Lebedkin; Vyachevslav P. Bubnov; Oren P. Anderson; Konrad Seppelt; Steven H. Strauss; Olga V. Boltalina |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 13471 - 13489 |
| a | 18.526 ± 0.005 Å |
| b | 14.922 ± 0.005 Å |
| c | 26.019 ± 0.008 Å |
| α | 90° |
| β | 96.03 ± 0.008° |
| γ | 90° |
| Cell volume | 7153 ± 4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1012 |
| Residual factor for significantly intense reflections | 0.0673 |
| Weighted residual factors for significantly intense reflections | 0.1663 |
| Weighted residual factors for all reflections included in the refinement | 0.1819 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178830 (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 4/10/84. |
4108431.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108431.cif |
| 56785 | 2012-05-15 | cif/ Adding structures of 4108431 via cif-deposit CGI script. |
4108431.cif |
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Users of the data should acknowledge the original authors of the
structural data.