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Information card for entry 2014882
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 2014882.cif |
---|---|
Structure factors | 2014882.hkl |
Original IUCr paper | HTML |
Chemical name | exo-8-(trifluoromethyl)pentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecan- endo-8-ol |
---|---|
Formula | C12 H13 F3 O |
Calculated formula | C12 H13 F3 O |
SMILES | FC([C@@]1(O)[C@@H]2[C@@H]3C[C@@H]4[C@H]1[C@@H]1[C@H]2C[C@H]3[C@H]41)(F)F.FC([C@]1(O)[C@H]2[C@H]3C[C@H]4[C@@H]1[C@H]1[C@@H]2C[C@@H]3[C@@H]41)(F)F |
Title of publication | Trifluoromethyl derivatives of pentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane |
Authors of publication | Linden, Anthony; Romański, Jarosław; Mlostoń, Grzegorz; Heimgartner, Heinz |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2005 |
Journal volume | 61 |
Journal issue | 4 |
Pages of publication | o221 - o226 |
a | 14.1311 ± 0.0003 Å |
b | 14.1311 ± 0.0003 Å |
c | 20.2206 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4037.81 ± 0.17 Å3 |
Cell temperature | 160 ± 1 K |
Ambient diffraction temperature | 160 ± 1 K |
Number of distinct elements | 4 |
Space group number | 120 |
Hermann-Mauguin space group symbol | I -4 c 2 |
Hall space group symbol | I -4 -2c |
Residual factor for all reflections | 0.0743 |
Residual factor for significantly intense reflections | 0.0611 |
Weighted residual factors for significantly intense reflections | 0.1626 |
Weighted residual factors for all reflections included in the refinement | 0.1744 |
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 | Yes |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2014882.html
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