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Information card for entry 4114163
Preview
| Coordinates | 4114163.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H28 Br2 Cl6 N4 Ni |
|---|---|
| Calculated formula | C48.5 H27 Br2 Cl4.32 N4 Ni |
| Title of publication | Ambient Temperature Activation of Haloporphyrinic-Enediynes: Electronic Contributions to Bergman Cycloaromatization |
| Authors of publication | Mahendra Nath; John C. Huffman; Jeffrey M. Zaleski |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 11484 - 11485 |
| a | 13.044 ± 0.016 Å |
| b | 19.26 ± 0.02 Å |
| c | 35.51 ± 0.05 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8921 ± 19 Å3 |
| Cell temperature | 128 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P c a b |
| Hall space group symbol | -P 2bc 2ac |
| Residual factor for all reflections | 0.3019 |
| Residual factor for significantly intense reflections | 0.1168 |
| Weighted residual factors for significantly intense reflections | 0.271 |
| Weighted residual factors for all reflections included in the refinement | 0.3597 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178912 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/41. |
4114163.cif |
| 131843 | 2015-02-13 | cod/ (robertas@burundukas) Changed comma in the number to a decimal point. Affected only values of '_cell_measurement_theta_min' and '_cell_measurement_theta_max'. codsql 'select codid, message from validation \ where message like "%_cell_measurement_theta_m%\"%,%\"%" ' -NB \ | grep -P '"\d*,\d*"' \ | awk '{print $1}' | uniq | codid2file \ | xargs perl -i -pe \ 's/_cell_measurement_theta_m .* \K \b(\d+),(\d+)\b /$1.$2/xi' |
4114163.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114163.cif |
| 67446 | 2012-09-26 | cif/ Adding structures of 4114163 via cif-deposit CGI script. |
4114163.cif |
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Users of the data should acknowledge the original authors of the
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