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Information card for entry 4030141
Preview
| Coordinates | 4030141.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H86 N28 O28 |
|---|---|
| Calculated formula | C48 H66 N28 O28 |
| SMILES | C1N2C(=O)N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N1C1C%12N%12CN%13C%11(C%10(C)N(CN%10C9C8N(CN8C7C6N(CN6C5(C4(C)N(CN4C3C2N(CN1C%12=O)C4=O)C6=O)C)C8=O)C%10=O)C%13=O)C.C(CCCCCCC[NH3+])[NH3+].N(=O)(=O)[O-].N(=O)(=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 | 12.3509 ± 0.0018 Å |
| b | 12.4048 ± 0.0019 Å |
| c | 21.735 ± 0.003 Å |
| α | 104.345 ± 0.005° |
| β | 97.559 ± 0.005° |
| γ | 93.494 ± 0.005° |
| Cell volume | 3183 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0972 |
| Residual factor for significantly intense reflections | 0.062 |
| Weighted residual factors for significantly intense reflections | 0.1802 |
| Weighted residual factors for all reflections included in the refinement | 0.2163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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. |
4030141.cif |
| 131369 | 2015-02-07 | cif/ Updating files of 4030138, 4030139, 4030140, 4030141, 4030142 Original log message: Adding full bibliography for 4030138--4030142.cif. |
4030141.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 {}' |
4030141.cif |
| 126622 | 2014-11-07 | cif/ Adding structures of 4030141 via cif-deposit CGI script. |
4030141.cif |
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Users of the data should acknowledge the original authors of the
structural data.