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Information card for entry 4029614
Preview
| Coordinates | 4029614.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 5-methyl-5-phenyl-10,15,20-tris(pentafluorophenyl)phlorin |
|---|---|
| Formula | C45 H19 F15 N4 |
| Calculated formula | C45 H19 F15 N4 |
| SMILES | Fc1c(F)c(F)c(C2=c3[nH]c(=C(c4nc(=C(c5[nH]c(C(c6[nH]c2cc6)(C)c2ccccc2)cc5)c2c(F)c(F)c(F)c(F)c2F)cc4)c2c(F)c(F)c(F)c(F)c2F)cc3)c(F)c1F |
| Title of publication | Phlorins Bearing Different Substituents at the sp(3)-Hybridized Meso-Position. |
| Authors of publication | Bruce, Alexandra M.; Weyburne, Emily S.; Engle, James T.; Ziegler, Christopher J.; Geier, 3rd, G Richard |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 12 |
| Pages of publication | 5664 - 5672 |
| a | 27.4367 ± 0.0011 Å |
| b | 8.4546 ± 0.0004 Å |
| c | 43.997 ± 0.0017 Å |
| α | 90° |
| β | 96.863 ± 0.003° |
| γ | 90° |
| Cell volume | 10132.7 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1094 |
| Residual factor for significantly intense reflections | 0.0769 |
| Weighted residual factors for significantly intense reflections | 0.198 |
| Weighted residual factors for all reflections included in the refinement | 0.215 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.871 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178475 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/96. |
4029614.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 {}' |
4029614.cif |
| 119200 | 2014-07-05 | cif/ Updating files of 4029612, 4029613, 4029614 Original log message: Adding full bibliography for 4029612--4029614.cif. |
4029614.cif |
| 116455 | 2014-06-12 | cif/ Adding structures of 4029614 via cif-deposit CGI script. |
4029614.cif |
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Users of the data should acknowledge the original authors of the
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