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Information card for entry 1520629
Preview
Coordinates | 1520629.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C54 H68 F N O2 |
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Calculated formula | C54 H68 F N O2 |
SMILES | [F-].OC(c1ccccc1)(c1ccccc1)c1ccccc1.OC(c1ccccc1)(c1ccccc1)c1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC |
Title of publication | Coordination diversity in hydrogen-bonded homoleptic fluoride‒alcohol complexes modulates reactivity |
Authors of publication | Engle, Keary M.; Pfeifer, Lukas; Pidgeon, George W.; Giuffredi, Guy T.; Thompson, Amber L.; Paton, Robert S.; Brown, John M.; Gouverneur, Véronique |
Journal of publication | Chem. Sci. |
Year of publication | 2015 |
Journal volume | 6 |
Journal issue | 9 |
Pages of publication | 5293 |
a | 11.2887 ± 0.0001 Å |
b | 17.6025 ± 0.0001 Å |
c | 24.966 ± 0.0002 Å |
α | 90° |
β | 98.4318 ± 0.0007° |
γ | 90° |
Cell volume | 4907.35 ± 0.07 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0614 |
Residual factor for significantly intense reflections | 0.0553 |
Weighted residual factors for all reflections | 0.1454 |
Weighted residual factors for significantly intense reflections | 0.1394 |
Weighted residual factors for all reflections included in the refinement | 0.1454 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9822 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1520629.html
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Users of the data should acknowledge the original authors of the
structural data.