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Information card for entry 2238223
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| Coordinates | 2238223.cif |
|---|---|
| Structure factors | 2238223.hkl |
| Original IUCr paper | HTML |
| Common name | Theobrominium perchlorate dibenzo-18-crown-6 3.25-hydrate |
|---|---|
| Chemical name | 3,7-Dimethyl-2,6-dioxo-1<i>H</i>-purin-9-ium perchlorate dibenzo-18-crown-6 3.25-hydrate |
| Formula | C27 H40 Cl N4 O15.25 |
| Calculated formula | C27 H39.5 Cl N4 O15.25 |
| Title of publication | Theobrominium perchlorate dibenzo-18-crown-6 3.25-hydrate |
| Authors of publication | Kulikov, Vladislav; Meyer, Gerd |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1027 |
| a | 11.9292 ± 0.0003 Å |
| b | 15.2505 ± 0.0005 Å |
| c | 18.1222 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3296.9 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0658 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1387 |
| Weighted residual factors for all reflections included in the refinement | 0.1563 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194389 (current) | 2017-03-21 | cif/ (antanas@echidna.ibt.lt) Marking attached hydrogen atoms in entries 2205087, 2201825, 2201855, 2206148, 2202557, 2203378, 2203517, 2207290, 2203877, 2207687, 2200387, 2200723, 2200867, 2208936, 2218189, 2218199, 2215973, 2215978, 2216941, 2229317, 2223399, 2233158, 2233719, 2233993, 2238223, 2238544, 2241604, 2241873. |
2238223.cif 2238223.hkl |
| 181304 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/82. |
2238223.cif 2238223.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238223.cif 2238223.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238223.cif 2238223.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238223.cif 2238223.hkl |
| 87476 | 2013-08-27 | cif/ Adding structures of 2238223 via cif-deposit CGI script. |
2238223.cif |
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Users of the data should acknowledge the original authors of the
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