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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4108431.html
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