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Information card for entry 4030235
Preview
| Coordinates | 4030235.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H46 Br2 N2 O9 |
|---|---|
| Calculated formula | C31 H46 Br2 N2 O9 |
| Title of publication | Synthesis, structure, and properties of supramolecular photoswitches based on ammonioalkyl derivatives of crown ether styryl dyes. |
| Authors of publication | Gromov, Sergey P.; Vedernikov, Artem I.; Lobova, Natalia A.; Kuz'mina, Lyudmila G.; Dmitrieva, Svetlana N.; Strelenko, Yuri A.; Howard, Judith A. K. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 23 |
| Pages of publication | 11416 - 11430 |
| a | 11.431 ± 0.0011 Å |
| b | 11.6678 ± 0.0011 Å |
| c | 14.7274 ± 0.0014 Å |
| α | 104.737 ± 0.002° |
| β | 95.77 ± 0.002° |
| γ | 114.086 ± 0.002° |
| Cell volume | 1687.2 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0947 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1646 |
| Weighted residual factors for all reflections included in the refinement | 0.1786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030235.cif |
| 178481 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/02. |
4030235.cif |
| 131400 | 2015-02-07 | cif/ Updating files of 4030234, 4030235, 4030236, 4030237, 4030238, 4030239, 4030240 Original log message: Adding full bibliography for 4030234--4030240.cif. |
4030235.cif |
| 127844 | 2014-11-22 | cif/ Adding structures of 4030234, 4030235, 4030236, 4030237, 4030238, 4030239, 4030240 via cif-deposit CGI script. |
4030235.cif |
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Users of the data should acknowledge the original authors of the
structural data.