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Information card for entry 1519456
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| Coordinates | 1519456.cif |
|---|
| Formula | C36 H48 F N7 O10 |
|---|---|
| Calculated formula | C36 H48 F N7 O10 |
| SMILES | [F-].N(C(=O)c1cc(ccc1)C(=O)Nc1cc(N(=O)=O)cc(N(=O)=O)c1)c1cc(N(=O)=O)cc(N(=O)=O)c1.[N+](CCCC)(CCCC)(CCCC)CCCC |
| Title of publication | bis(N,N'-bis(3,5-dinitrophenyl)isophthalamide)tetra-n-butylammoniumfluoride) |
| Authors of publication | Thomas, G. L.; Navakhun, K.; Frey, Jeremy G.; Gale, Phil A.; Light, Mark E.; Coles, Simon J.; Hursthouse, Michael B. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 2002 |
| Pages of publication | 29 |
| a | 18.9979 ± 0.0013 Å |
| b | 22.113 ± 0.0011 Å |
| c | 17.9782 ± 0.001 Å |
| α | 90° |
| β | 91.571 ± 0.002° |
| γ | 90° |
| Cell volume | 7549.8 ± 0.8 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.22 |
| Residual factor for significantly intense reflections | 0.1121 |
| Weighted residual factors for significantly intense reflections | 0.2974 |
| Weighted residual factors for all reflections included in the refinement | 0.3545 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1519456.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. |
1519456.cif |
| 136012 | 2015-05-11 | cif/ Adding structures of 1519456 via cif-deposit CGI script. |
1519456.cif |
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Users of the data should acknowledge the original authors of the
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