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Information card for entry 2018027
Preview
| Coordinates | 2018027.cif |
|---|---|
| Structure factors | 2018027.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 2,3,6,7,10,11-Hexahydroxytriphenylene tetrahydrate |
|---|---|
| Chemical name | 2,3,6,7,10,11-Hexahydroxytriphenylene tetrahydrate |
| Formula | C18 H20 O10 |
| Calculated formula | C18 H20 O10 |
| SMILES | Oc1cc2c(cc1O)c1cc(O)c(cc1c1c2cc(O)c(c1)O)O.O.O.O.O |
| Title of publication | 2,3,6,7,10,11-Hexahydroxytriphenylene tetrahydrate: a new form of an important starting material for supramolecular chemistry and covalent organic frameworks |
| Authors of publication | Thébault, Frédéric; Öhrström, Lars; Haukka, Matti |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o143 - o145 |
| a | 14.2694 ± 0.0008 Å |
| b | 16.5639 ± 0.0008 Å |
| c | 7.2237 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1707.37 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.1028 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1075 |
| Weighted residual factors for all reflections included in the refinement | 0.1298 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018027.cif 2018027.hkl |
| 180849 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/80. |
2018027.cif 2018027.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018027.cif 2018027.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018027.cif 2018027.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. | 2018027.cif 2018027.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018027.cif 2018027.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2018027.cif 2018027.hkl |
| 19083 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2018027 via cif-deposit CGI script. |
2018027.cif |
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