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Information card for entry 7052526
Preview
| Coordinates | 7052526.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C88 H124 Cl N O20 |
|---|---|
| Calculated formula | C88 H124 Cl N O20 |
| SMILES | c1c2c(cc(c1C(c1cc(c(cc1O)O)C(c1cc(c(cc1O)O)C(CCC)c1cc(c(cc1O)O)C2CCC)CCC)CCC)O)O.[N+](C)(C)(C)C.CO.CO.[Cl-].c12cc(c(cc1O)O)C(c1cc(c(cc1O)O)C(c1cc(c(cc1O)O)C(c1cc(c(cc1O)O)C2CCC)CCC)CCC)CCC.CO.CO |
| Title of publication | Self-assembling resorcinarene capsules: solid and gas phase studies on encapsulation of small alkyl ammonium cations |
| Authors of publication | Mansikkamäki, Heidi; Nissinen, Maija; Schalley, Christoph A.; Rissanen, Kari |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2003 |
| Journal volume | 27 |
| Journal issue | 1 |
| Pages of publication | 88 |
| a | 22.496 ± 0.0004 Å |
| b | 13.7567 ± 0.0003 Å |
| c | 27.7823 ± 0.0006 Å |
| α | 90° |
| β | 100.656 ± 0.001° |
| γ | 90° |
| Cell volume | 8449.5 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1696 |
| Residual factor for significantly intense reflections | 0.0729 |
| Weighted residual factors for significantly intense reflections | 0.1906 |
| Weighted residual factors for all reflections included in the refinement | 0.2506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180079 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/25. |
7052526.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052526.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052526.cif |
| 3933 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 7052526 via cif-deposit CGI script. |
7052526.cif |
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Users of the data should acknowledge the original authors of the
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