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Information card for entry 4113891
Preview
| Coordinates | 4113891.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C90.31 H121.24 N4 O10.31 |
|---|---|
| Calculated formula | C90.3172 H121.269 N4 O10.3172 |
| Title of publication | X-ray Crystallography and Magnetic Studies of a Stable Macrocyclic Tetranitroxide. Intramolecular Dimer of Nitroxides in a Constrained Geometry of the Upper Rim of Calix[4]arene |
| Authors of publication | Andrzej Rajca; Maren Pink; Teerapat Rojsajjakul; Kan Lu; Hua Wang; Suchada Rajca |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 8534 - 8538 |
| a | 10.2842 ± 0.0007 Å |
| b | 13.0555 ± 0.0008 Å |
| c | 33.167 ± 0.002 Å |
| α | 95.779 ± 0.001° |
| β | 96.733 ± 0.001° |
| γ | 100.26 ± 0.001° |
| Cell volume | 4317.9 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1348 |
| Residual factor for significantly intense reflections | 0.064 |
| Weighted residual factors for significantly intense reflections | 0.168 |
| Weighted residual factors for all reflections included in the refinement | 0.1994 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.926 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4113891.cif |
| 178909 | 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 4/11/38. |
4113891.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113891.cif |
| 67165 | 2012-09-19 | cif/ Adding structures of 4113891 via cif-deposit CGI script. |
4113891.cif |
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Users of the data should acknowledge the original authors of the
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