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Information card for entry 1516383
Preview
| Coordinates | 1516383.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H18 Cl2 N4 |
|---|---|
| Calculated formula | C19 H18 Cl2 N4 |
| SMILES | Clc1nc(Cl)nc(n1)c1ccc(cc1)c1ccc(N(CC)CC)cc1 |
| Title of publication | An excellent fluorescent dye with a twistable aromatic chain and its axially chiral crystals. |
| Authors of publication | Ma, Yan; Hao, Rui; Shao, Guangsheng; Wang, Yuan |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2009 |
| Journal volume | 113 |
| Journal issue | 17 |
| Pages of publication | 5066 - 5072 |
| a | 7.6007 ± 0.0002 Å |
| b | 7.3647 ± 0.0002 Å |
| c | 16.11 ± 0.0004 Å |
| α | 90° |
| β | 93.9836 ± 0.001° |
| γ | 90° |
| Cell volume | 899.61 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0504 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0865 |
| Weighted residual factors for all reflections included in the refinement | 0.0917 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' 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 700 files were changed. |
1516383.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516383.cif |
| 114825 | 2014-05-29 | cif/ Adding structures of 1516383 via cif-deposit CGI script. |
1516383.cif |
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Users of the data should acknowledge the original authors of the
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