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Information card for entry 1559777
Preview
Coordinates | 1559777.cif |
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Original paper (by DOI) | HTML |
Formula | C54 H38 F8 N4 |
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Calculated formula | C54 H38 F8 N4 |
SMILES | Fc1c(c2ccc3[nH]c4ccc(cc4c3c2)c2c(F)c(F)ccc2)cccc1F.N12CCN(CC1)CC2.Fc1c(c2ccc3[nH]c4ccc(cc4c3c2)c2c(F)c(F)ccc2)cccc1F |
Title of publication | Tailoring the cavities of hydrogen-bonded amphidynamic crystals using weak contacts: towards faster molecular machines. |
Authors of publication | Navarro-Huerta, Armando; Jellen, Marcus J.; Arcudia, Jessica; Teat, Simon J.; Toscano, Rubén A; Merino, Gabriel; Rodríguez-Molina, Braulio |
Journal of publication | Chemical science |
Year of publication | 2020 |
Journal volume | 12 |
Journal issue | 6 |
Pages of publication | 2181 - 2188 |
a | 19.0865 ± 0.0008 Å |
b | 6.767 ± 0.0003 Å |
c | 17.3518 ± 0.0007 Å |
α | 90° |
β | 109.354 ± 0.001° |
γ | 90° |
Cell volume | 2114.48 ± 0.16 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 7 |
Hermann-Mauguin space group symbol | P 1 c 1 |
Hall space group symbol | P -2yc |
Residual factor for all reflections | 0.0391 |
Residual factor for significantly intense reflections | 0.0381 |
Weighted residual factors for significantly intense reflections | 0.0991 |
Weighted residual factors for all reflections included in the refinement | 0.1005 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation wavelength | 0.7288 Å |
Diffraction radiation type | synchrotron |
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/1559777.html
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