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Information card for entry 2018023
Preview
| Coordinates | 2018023.cif |
|---|---|
| Structure factors | 2018023.hkl |
| Original IUCr paper | HTML |
| Chemical name | hemi(4,4'-bipyridinium) tris(5-chlorothiophene-2-carboxylato)dioxidouranate(VI) monohydrate |
|---|---|
| Formula | C40 H26 Cl6 N2 O18 S6 U2 |
| Calculated formula | C40 H26 Cl6 N2 O18 S6 U2 |
| SMILES | C1(c2ccc(s2)Cl)=[O][U]23(=O)(=O)(O1)([O]=C(O2)c1ccc(s1)Cl)OC(=[O]3)c1sc(cc1)Cl.[nH+]1ccc(cc1)c1cc[nH+]cc1.O.C1(c2ccc(s2)Cl)=[O][U]23(=O)(=O)(O1)([O]=C(c1ccc(s1)Cl)O2)OC(=[O]3)c1sc(cc1)Cl.O |
| Title of publication | Supramolecular architectures of two novel organic‒inorganic hybrid materials containing identical monomeric uranyl units |
| Authors of publication | Jenniefer, Samson Jegan; Muthiah, Packianathan Thomas |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | m69 - m72 |
| a | 14.163 ± 0.0005 Å |
| b | 17.5777 ± 0.0006 Å |
| c | 11.2915 ± 0.0004 Å |
| α | 90° |
| β | 104.595 ± 0.002° |
| γ | 90° |
| Cell volume | 2720.34 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0927 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0713 |
| Weighted residual factors for all reflections included in the refinement | 0.087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219800 (current) | 2019-10-28 | cif/2 Fixing Z values and formulae |
2018023.cif 2018023.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. |
2018023.cif 2018023.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. |
2018023.cif 2018023.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2018023.cif 2018023.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018023.cif 2018023.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. | 2018023.cif 2018023.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018023.cif 2018023.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2018023.cif 2018023.hkl |
| 17582 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2018023, 2018024 via cif-deposit CGI script. |
2018023.cif |
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