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Information card for entry 1506369
Preview
| Coordinates | 1506369.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C64 H80 N8 Ni O8 |
|---|---|
| Calculated formula | C64 H80 N8 Ni O8 |
| SMILES | [Ni]123n4c5=Nc6[n]3c(=Nc3n2c(N=c2[n]1c(N=c4c1c5c(OCCCC)ccc1OCCCC)c1c(OCCCC)ccc(OCCCC)c21)c1c(OCCCC)ccc(OCCCC)c31)c1c(OCCCC)ccc(OCCCC)c61 |
| Title of publication | Photophysics of octabutoxy phthalocyaninato-Ni(II) in toluene: ultrafast experiments and DFT/TDDFT studies. |
| Authors of publication | Gunaratne, Tissa C.; Gusev, Alexey V.; Peng, Xinzhan; Rosa, Angela; Ricciardi, Giampaolo; Baerends, Evert Jan; Rizzoli, Corrado; Kenney, Malcolm E.; Rodgers, Michael A. J. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2005 |
| Journal volume | 109 |
| Journal issue | 10 |
| Pages of publication | 2078 - 2089 |
| a | 14.107 ± 0.001 Å |
| b | 14.121 ± 0.001 Å |
| c | 16.871 ± 0.001 Å |
| α | 86.52 ± 0.01° |
| β | 72.52 ± 0.01° |
| γ | 73.3 ± 0.01° |
| Cell volume | 3069.2 ± 0.4 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.141 |
| Residual factor for significantly intense reflections | 0.0664 |
| Weighted residual factors for all reflections | 0.2309 |
| Weighted residual factors for all reflections included in the refinement | 0.1723 |
| Goodness-of-fit parameter for all reflections | 1.043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1506369.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 {}' |
1506369.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506369.cif |
| 50258 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506369 via cif-deposit CGI script. |
1506369.cif |
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Users of the data should acknowledge the original authors of the
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