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Information card for entry 3500016
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| Coordinates | 3500016.cif |
|---|
| Common name | Unknown |
|---|---|
| Formula | C36 H25 N O3 |
| Calculated formula | C36 H25 N O3 |
| SMILES | O=C1C(=C(OC1(O)c1ccccc1)c1ccccc1)c1cc(ccc1N=C1c2c(c3c1cccc3)cccc2)C |
| Title of publication | Acta |
| Authors of publication | John P Rappai |
| Journal of publication | Personal communication to COD |
| Year of publication | 2014 |
| a | 10.99 ± 0.002 Å |
| b | 11.41 ± 0.003 Å |
| c | 13.062 ± 0.003 Å |
| α | 109.668 ± 0.004° |
| β | 106.72 ± 0.004° |
| γ | 104.309 ± 0.004° |
| Cell volume | 1365.5 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0802 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.0986 |
| Weighted residual factors for all reflections included in the refinement | 0.1099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176722 (current) | 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 3. |
3500016.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
3500016.cif |
| 120354 | 2014-07-14 | cif/ Adding structures of 3500016 via cif-deposit CGI script. |
3500016.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.