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Information card for entry 4110968
Preview
| Coordinates | 4110968.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H80 N4 O12 |
|---|---|
| Calculated formula | C56 H80 N4 O12 |
| SMILES | O=[N](c1cc2c(OCCOC)c(c1)Cc1cc([N](=O)C(C)(C)C)cc(c1OCCOC)Cc1cc([N](=O)C(C)(C)C)cc(c1OCCOC)Cc1cc([N](=O)C(C)(C)C)cc(c1OCCOC)C2)C(C)(C)C |
| Title of publication | Exchange Coupling Mediated Through-Bonds and Through-Space in Conformationally Constrained Polyradical Scaffolds: Calix[4]arene Nitroxide Tetraradicals and Diradical |
| Authors of publication | Andrzej Rajca; Sumit Mukherjee; Maren Pink; Suchada Rajca |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 13497 - 13507 |
| a | 14.92 ± 0.004 Å |
| b | 35.167 ± 0.009 Å |
| c | 10.593 ± 0.003 Å |
| α | 90° |
| β | 100.379 ± 0.007° |
| γ | 90° |
| Cell volume | 5467 ± 3 Å3 |
| Cell temperature | 137 ± 2 K |
| Ambient diffraction temperature | 137 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0668 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1141 |
| Weighted residual factors for all reflections included in the refinement | 0.1276 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198632 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
4110968.cif |
| 178880 | 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 4/11/09. |
4110968.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110968.cif |
| 60169 | 2012-06-14 | cif/ Adding structures of 4110968 via cif-deposit CGI script. |
4110968.cif |
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Users of the data should acknowledge the original authors of the
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