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Information card for entry 7201998
Preview
| Coordinates | 7201998.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | t-butylcalix[4]arene |
|---|---|
| Formula | C45 H56 O6 |
| Calculated formula | C45 H56 O6 |
| Title of publication | Loading-dependent structures of CO2 in the flexible molecular van der Waals host p-tert-butylcalix[4]arene with 1 : 1 and 2 : 1 guest‒host stoichiometries |
| Authors of publication | Udachin, Konstantin A.; Moudrakovski, Igor L.; Enright, Gary D.; Ratcliffe, Christopher I.; Ripmeester, John A. |
| Journal of publication | Physical Chemistry Chemical Physics |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 31 |
| Pages of publication | 4636 - 4643 |
| a | 12.5069 ± 0.0015 Å |
| b | 25.538 ± 0.003 Å |
| c | 12.5939 ± 0.0015 Å |
| α | 90° |
| β | 90.013 ± 0.002° |
| γ | 90° |
| Cell volume | 4022.5 ± 0.8 Å3 |
| Cell temperature | 125 ± 0.1 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1142 |
| Residual factor for significantly intense reflections | 0.07 |
| Weighted residual factors for significantly intense reflections | 0.1559 |
| Weighted residual factors for all reflections included in the refinement | 0.1775 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180350 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/19. |
7201998.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201998.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201998.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7201998.cif |
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