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Information card for entry 7116238
Preview
| Coordinates | 7116238.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C57 H52 N4 O8 S2 |
|---|---|
| Calculated formula | C57 H52 N4 O8 S2 |
| 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 | 8.2074 ± 0.0006 Å |
| b | 16.4498 ± 0.0011 Å |
| c | 19.3506 ± 0.0012 Å |
| α | 70.455 ± 0.002° |
| β | 86.37 ± 0.002° |
| γ | 77.9 ± 0.002° |
| Cell volume | 2407.2 ± 0.3 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 | 0.0868 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1265 |
| Weighted residual factors for all reflections included in the refinement | 0.1413 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198632 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
7116238.cif |
| 180276 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/62. |
7116238.cif |
| 130950 | 2015-02-04 | cif/ Updating files of 7116236, 7116237, 7116238, 7116239, 7116240, 7116241, 7116242, 7116243, 7116244, 7116245, 7116246, 7116247, 7116248, 7116249 Original log message: Adding full bibliography for 7116236--7116249.cif. |
7116238.cif |
| 129315 | 2015-01-03 | cif/ Adding structures of 7116236, 7116237, 7116238, 7116239, 7116240, 7116241, 7116242, 7116243, 7116244, 7116245, 7116246, 7116247, 7116248, 7116249 via cif-deposit CGI script. |
7116238.cif |
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Users of the data should acknowledge the original authors of the
structural data.