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Information card for entry 1516133
Preview
| Coordinates | 1516133.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H4 Br4 Cl4 |
|---|---|
| Calculated formula | C20 H4 Br4 Cl4 |
| SMILES | Clc1cc(Br)c2c3c1c1c(Cl)cc(c4c1c(c3c(cc2Br)Cl)c(cc4Br)Cl)Br |
| Title of publication | Toward perylene dyes by the hundsdiecker reaction. |
| Authors of publication | Zagranyarski, Yulian; Chen, Long; Jänsch, Daniel; Gessner, Thomas; Li, Chen; Müllen, Klaus |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 11 |
| Pages of publication | 2814 - 2817 |
| a | 7.4442 ± 0.0003 Å |
| b | 27.2175 ± 0.001 Å |
| c | 19.194 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3888.9 ± 0.3 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0859 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.1238 |
| Weighted residual factors for all reflections included in the refinement | 0.1437 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
| 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. |
1516133.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. |
1516133.cif |
| 119330 | 2014-07-05 | cif/ Updating files of 1516133 Original log message: Adding full bibliography for 1516133.cif. |
1516133.cif |
| 113908 | 2014-05-17 | cif/ Adding structures of 1516133 via cif-deposit CGI script. |
1516133.cif |
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Users of the data should acknowledge the original authors of the
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