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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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 184013 (current) | 2016-06-28 | cif/ Adding structures of 7119059, 7119060 via cif-deposit CGI script. |
7119060.cif |
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Users of the data should acknowledge the original authors of the
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