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Information card for entry 1502194
Preview
| Coordinates | 1502194.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H45.65 N5 Ni O4 |
|---|---|
| Calculated formula | C66 H45.65 N5 Ni O4 |
| SMILES | c12=C(c3ccc4=C(c5c6c(c7C(=c8ccc9C(=c(c(c1)N(=O)=O)n2[Ni]([n]89)(n57)[n]34)c1ccc(cc1)C)c1ccc(cc1)C)cc1c2c(c3c(cc(cc3)OC)c1c6)c(ccc2)OC)c1ccc(C)cc1)c1ccc(C)cc1 |
| Title of publication | Triphenylene-fused porphyrins. |
| Authors of publication | Jiang, Lin; Engle, James T.; Sirk, Laura; Hartley, C. Scott; Ziegler, Christopher J.; Wang, Hong |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 12 |
| Pages of publication | 3020 - 3023 |
| a | 13.96 ± 0.002 Å |
| b | 14.0133 ± 0.0011 Å |
| c | 16.0894 ± 0.0013 Å |
| α | 112.417 ± 0.005° |
| β | 107.325 ± 0.007° |
| γ | 97.545 ± 0.007° |
| Cell volume | 2668.6 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.1262 |
| Residual factor for significantly intense reflections | 0.0868 |
| Weighted residual factors for significantly intense reflections | 0.2548 |
| Weighted residual factors for all reflections included in the refinement | 0.2716 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.652 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (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 1. |
1502194.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 {}' |
1502194.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502194.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502194.cif |
| 35503 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502194 via cif-deposit CGI script. |
1502194.cif |
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Users of the data should acknowledge the original authors of the
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