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Information card for entry 4108429
Preview
Coordinates | 4108429.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C88 F30 |
---|---|
Calculated formula | C88 F30 |
SMILES | c12c3c4c5c6c1c1c7c8c2C2(c3c3c9c%10c%11C3(c3c2c2C8(c8c7c7c%12c1c6c1c6c%12c%12C%13(c%14c%15c%16c%17c%18c%19c%20c%21C%22(c%23c%24C(c%11c%22c%11c%10c%10C(c49)(c5c1C1(c%10c4C5(c(c%19C(c%14%18)(c%12c5c61)C(F)(F)F)c%21c%114)C(F)(F)F)C(F)(F)F)C(F)(F)F)(c3c1c%24c(c%17c%20%23)c%16c(c8c%15c7%13)c21)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F |
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 | 23.8603 ± 0.0007 Å |
b | 11.1601 ± 0.0004 Å |
c | 22.9338 ± 0.0007 Å |
α | 90° |
β | 105.447 ± 0.002° |
γ | 90° |
Cell volume | 5886.3 ± 0.3 Å3 |
Cell temperature | 100 ± 1 K |
Ambient diffraction temperature | 100 ± 1 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 | 0.0491 |
Residual factor for significantly intense reflections | 0.0441 |
Weighted residual factors for significantly intense reflections | 0.1195 |
Weighted residual factors for all reflections included in the refinement | 0.123 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
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/4108429.html
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