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Information card for entry 7052598
Preview
| Coordinates | 7052598.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C24 H25.4 N6 O2.7 |
|---|---|
| Calculated formula | C24 H24 N6 O2 |
| SMILES | c1(c2ccccc2c(n1)=Nc1cc(ccc1)N=c1c2ccccc2c([nH]1)=N)N.CO.CO |
| Title of publication | Hydroxybenziphthalocyanines: non-aromatic phthalocyanine analogues that exhibit strong UV-visible absorptions |
| Authors of publication | Costa, Roshinee; Schick, Andrew J.; Paul, Nathan B.; Durfee, William S.; Ziegler, Christopher J. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2011 |
| Journal volume | 35 |
| Journal issue | 4 |
| Pages of publication | 794 |
| a | 7.6457 ± 0.0016 Å |
| b | 9.891 ± 0.002 Å |
| c | 15.431 ± 0.003 Å |
| α | 97.881 ± 0.003° |
| β | 101.751 ± 0.003° |
| γ | 93.578 ± 0.003° |
| Cell volume | 1126.8 ± 0.4 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 | 0.0611 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1443 |
| Weighted residual factors for all reflections included in the refinement | 0.1511 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7052598.cif |
| 180079 | 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 7/05/25. |
7052598.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 {}' |
7052598.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052598.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052598.cif |
| 21236 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7052597, 7052598, 7052599 via cif-deposit CGI script. |
7052598.cif |
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Users of the data should acknowledge the original authors of the
structural data.