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Information card for entry 2228359
Preview
| Coordinates | 2228359.cif |
|---|---|
| Structure factors | 2228359.hkl |
| Original IUCr paper | HTML |
| Chemical name | Hydronium perchlorate‒dibenzo-18-crown-6 (1/1) |
|---|---|
| Formula | C20 H27 Cl O11 |
| Calculated formula | C20 H27 Cl O11 |
| SMILES | Cl(=O)(=O)(=O)[O-].O1c2ccccc2OCCOCCOc2ccccc2OCCOCC1.[OH3+] |
| Title of publication | Hydronium perchlorate‒dibenzo-18-crown-6 (1/1): monoclinic polymorph |
| Authors of publication | Pojarová, Michaela; Fejfarová, Karla; Makrlík, Emanuel |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3341 - o3342 |
| a | 8.6586 ± 0.0001 Å |
| b | 26.7718 ± 0.0003 Å |
| c | 19.1518 ± 0.0002 Å |
| α | 90° |
| β | 100.001 ± 0.001° |
| γ | 90° |
| Cell volume | 4372.05 ± 0.08 Å3 |
| Cell temperature | 123.9 K |
| Ambient diffraction temperature | 123.9 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0643 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1207 |
| Weighted residual factors for all reflections included in the refinement | 0.1238 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.07 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181204 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/83. |
2228359.cif 2228359.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228359.cif 2228359.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228359.cif 2228359.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2228359.cif 2228359.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228359.cif 2228359.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228359.cif 2228359.hkl |
| 5779 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228352, 2228353, 2228354, 2228355, 2228356, 2228357, 2228358, 2228359, 2228360, 2228361 via cif-deposit CGI script. |
2228359.cif |
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Users of the data should acknowledge the original authors of the
structural data.