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Information card for entry 4028642
Preview
| Coordinates | 4028642.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H41 Cl2 Li N2 O14 |
|---|---|
| Calculated formula | C30 H41 Cl2 Li N2 O14 |
| SMILES | [Li]12345([OH2])[O]6c7cc(/C=C/c8[n+](c9c(cc8)cccc9)CC)ccc7[N]5(CC[O]4CC[O]3CC[O]2CC[O]1CC6)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Synthesis, Structure, and Characterization of Chromo(fluoro)ionophores with Cation-Triggered Emission Based on N-Methylaza-Crown-Ether Styryl Dyes |
| Authors of publication | Sergey P. Gromov; Svetlana N. Dmitrieva; Artem I. Vedernikov; Nikolay A. Kurchavov; Lyudmila G. Kuz'mina; Sergey K. Sazonov; Yuri A. Strelenko; Michael V. Alfimov; Judith A. K. Howard; Evgeny N. Ushakov |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 9834 - 9847 |
| a | 7.091 ± 0.0009 Å |
| b | 14.0438 ± 0.0015 Å |
| c | 17.133 ± 0.002 Å |
| α | 98.366 ± 0.01° |
| β | 93.94 ± 0.007° |
| γ | 94.9 ± 0.006° |
| Cell volume | 1676.2 ± 0.3 Å3 |
| Cell temperature | 120 ± 0.2 K |
| Ambient diffraction temperature | 120 ± 0.2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1819 |
| Residual factor for significantly intense reflections | 0.1717 |
| Weighted residual factors for significantly intense reflections | 0.4619 |
| Weighted residual factors for all reflections included in the refinement | 0.4658 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.18 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189187 (current) | 2016-12-18 | cif/4/02/ (antanas@kurmis) Marking attached hydrogen atoms in entries 4028641, 4028642, 4028644. |
4028642.cif |
| 178465 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/86. |
4028642.cif |
| 94841 | 2014-01-28 | cif/ Adding structures of 4028642 via cif-deposit CGI script. |
4028642.cif |
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