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Information card for entry 7052447
Preview
| Coordinates | 7052447.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H64 Br2 N2 O9 |
|---|---|
| Calculated formula | C46 H64 Br2 N2 O9 |
| SMILES | c12cc(c(O)cc1O)C(c1cc(c(O)cc1O)C(c1cc(c(O)cc1O)C(c1cc(c(O)cc1O)C2CC)CC)CC)CC.[Br-].[Br-].[N+]12(CC[N+](CC1)(CC2)C)C.OCC |
| Title of publication | Weak interactions between resorcinarenes and diquaternary alkyl ammonium cations |
| Authors of publication | Heidi Mansikkamäki; Christoph A. Schalley; Maija Nissinen; Kari Rissanen |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2005 |
| Journal volume | 29 |
| Journal issue | 1 |
| Pages of publication | 116 |
| a | 12.0544 ± 0.0001 Å |
| b | 12.8536 ± 0.0002 Å |
| c | 15.3163 ± 0.0002 Å |
| α | 85.953 ± 0.001° |
| β | 84.491 ± 0.001° |
| γ | 69.52 ± 0.001° |
| Cell volume | 2211.14 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0385 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0651 |
| Weighted residual factors for all reflections included in the refinement | 0.0692 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180078 (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 7/05/24. |
7052447.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052447.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052447.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
7052447.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7052447.cif |
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public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.