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Information card for entry 7119060
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Coordinates | 7119060.cif |
---|
Formula | C28 H29 I2 N3 O2 |
---|---|
Calculated formula | C28 H29 I2 N3 O2 |
SMILES | c1c(cc[n+]2CCc3c(c(c4CC[n+]5ccc6ccccc6c5c4c3c12)C)C)C.CN(=O)=O.[I-].[I-] |
Title of publication | Intense chirality induction in nitrile solvents by a helquat dye monitored by near resonance Raman scattering |
Authors of publication | Jaroslav Sebestik; Filip Teply; Ivana Cisarova; Jan Vavra; Dusan Koval; Petr Bour |
Journal of publication | Chem.Commun. |
Year of publication | 2016 |
Journal volume | 52 |
Pages of publication | 6257 |
a | 7.9386 ± 0.0002 Å |
b | 17.6476 ± 0.0004 Å |
c | 19.6814 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2757.31 ± 0.11 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0199 |
Residual factor for significantly intense reflections | 0.0181 |
Weighted residual factors for significantly intense reflections | 0.0417 |
Weighted residual factors for all reflections included in the refinement | 0.0425 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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