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Information card for entry 7053192
Preview
| Coordinates | 7053192.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H38 N4 O2 |
|---|---|
| Calculated formula | C40 H38 N4 O2 |
| SMILES | [nH]1c2=Cc3nc(=C(c4[nH]c(C=c5nc(C(=c1cc2)c1ccc(cc1)O[C@@H](CC)C)cc5)cc4)c1ccc(O[C@@H](CC)C)cc1)cc3 |
| Title of publication | Molecular tectonics: chiral 1- and 2-D zinc coordination networks based on chiral porphyrins bearing pyridyl and ethynylpyridyl appended units |
| Authors of publication | Marets, N.; Bulach, V.; Hosseini, M. W. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2013 |
| Journal volume | 37 |
| Journal issue | 11 |
| Pages of publication | 3549 |
| a | 6.5431 ± 0.0004 Å |
| b | 10.6318 ± 0.0006 Å |
| c | 12.1564 ± 0.0007 Å |
| α | 76.976 ± 0.003° |
| β | 74.585 ± 0.003° |
| γ | 86.92 ± 0.003° |
| Cell volume | 794.25 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0806 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.1376 |
| Weighted residual factors for all reflections included in the refinement | 0.1524 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180085 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/31. |
7053192.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 {}' |
7053192.cif |
| 90684 | 2013-11-18 | cif/ Adding structures of 7053191, 7053192, 7053193, 7053194, 7053195, 7053196, 7053197, 7053198 via cif-deposit CGI script. |
7053192.cif |
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Users of the data should acknowledge the original authors of the
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