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Information card for entry 4030138
Preview
| Coordinates | 4030138.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H86 N28 O26 |
|---|---|
| Calculated formula | C50 H70 N28 O26 |
| SMILES | CC12C3(N4CN5C6N7CN3C(=O)N1CN1C3N(C(=O)N8C3N(C1=O)CN1C(=O)N3CN9C%10(C)C%11(C)N(CN%12C(=O)N%13C%14N(CN(C7=O)C6N(C%13)C5=O)C(=O)N(C%12%14)CN%11C9=O)C(=O)N%10CN5C3C1N(C8)C5=O)CN2C4=O)C.C(CCCC[NH3+])CCCCC[NH3+].N(=O)(=O)[O-].O.O.O.O.N(=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 | 11.6609 ± 0.0012 Å |
| b | 12.215 ± 0.0013 Å |
| c | 12.4769 ± 0.0013 Å |
| α | 94.292 ± 0.004° |
| β | 111.107 ± 0.003° |
| γ | 104.547 ± 0.004° |
| Cell volume | 1577.7 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0917 |
| Residual factor for significantly intense reflections | 0.0679 |
| Weighted residual factors for significantly intense reflections | 0.2144 |
| Weighted residual factors for all reflections included in the refinement | 0.2481 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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. |
4030138.cif |
| 131369 | 2015-02-07 | cif/ Updating files of 4030138, 4030139, 4030140, 4030141, 4030142 Original log message: Adding full bibliography for 4030138--4030142.cif. |
4030138.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 {}' |
4030138.cif |
| 126619 | 2014-11-07 | cif/ Adding structures of 4030138 via cif-deposit CGI script. |
4030138.cif |
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Users of the data should acknowledge the original authors of the
structural data.