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Information card for entry 4030142
Preview
| Coordinates | 4030142.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H78 N28 O30 |
|---|---|
| Calculated formula | C42 H54 N26 O24 |
| SMILES | C1(=O)N2C3C4N1CN1C5(C)N6CN4C(=O)N3CN3C(=O)N4CN7C(=O)N8CN9C(=O)N%10C%11C9N(C(=O)N%11CN9C(=O)N%11CN(C1=O)C5(C)N(C6=O)CN1C%11C9N(C1=O)C%10)CN1C8(C)C7(C)N(C1=O)CN1C4C3N(C1=O)C2.C(C[NH3+])[NH3+].O.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Extended and contorted conformations of alkanediammonium ions in symmetrical α,α',δ,δ'-tetramethylcucurbit[6]uril cavity. |
| Authors of publication | Yang, Bo; Zheng, Li-Mei; Gao, Zhong-Zheng; Xiao, Xin; Zhu, Qian-Jiang; Xue, Sai-Feng; Tao, Zhu; Liu, Jing-Xin; Wei, Gang |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 22 |
| Pages of publication | 11194 - 11198 |
| a | 22.652 ± 0.006 Å |
| b | 11.965 ± 0.003 Å |
| c | 23.937 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6488 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0831 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.1795 |
| Weighted residual factors for all reflections included in the refinement | 0.1968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178480 (current) | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/01. |
4030142.cif |
| 131369 | 2015-02-07 | cif/ Updating files of 4030138, 4030139, 4030140, 4030141, 4030142 Original log message: Adding full bibliography for 4030138--4030142.cif. |
4030142.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 {}' |
4030142.cif |
| 126623 | 2014-11-07 | cif/ Adding structures of 4030142 via cif-deposit CGI script. |
4030142.cif |
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Users of the data should acknowledge the original authors of the
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