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Information card for entry 7116236
Preview
Coordinates | 7116236.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H30 I2 N2 O |
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Calculated formula | C28 H30 I2 N2 O |
SMILES | c1c(cc[n+]2CCc3c(c(c4CC[n+]5ccc6ccccc6c5c4c3c12)C)C)C.[I-].[I-].CO |
Title of publication | Functional helquats: helical cationic dyes with marked, switchable chiroptical properties in the visible region. |
Authors of publication | Reyes-Gutiérrez, Paul E; Jirásek, Michael; Severa, Lukáš; Novotná, Pavlína; Koval, Dušan; Sázelová, Petra; Vávra, Jan; Meyer, Andreas; Císařová, Ivana; Šaman, David; Pohl, Radek; Štěpánek, Petr; Slavíček, Petr; Coe, Benjamin J.; Hájek, Miroslav; Kašička, Václav; Urbanová, Marie; Teplý, Filip |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2015 |
Journal volume | 51 |
Journal issue | 9 |
Pages of publication | 1583 - 1586 |
a | 9.5036 ± 0.0004 Å |
b | 11.1664 ± 0.0004 Å |
c | 12.3553 ± 0.0005 Å |
α | 87.908 ± 0.001° |
β | 83.391 ± 0.001° |
γ | 82.468 ± 0.001° |
Cell volume | 1290.9 ± 0.09 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0194 |
Residual factor for significantly intense reflections | 0.0158 |
Weighted residual factors for significantly intense reflections | 0.0359 |
Weighted residual factors for all reflections included in the refinement | 0.0378 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
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/7116236.html
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Users of the data should acknowledge the original authors of the
structural data.