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Information card for entry 2019921
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| Coordinates | 2019921.cif |
|---|---|
| Structure factors | 2019921.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,4'-Bipyridine-1,1'-diium ethynedicarboxylate |
|---|---|
| Formula | C14 H10 N2 O4 |
| Calculated formula | C14 H10 N2 O4 |
| SMILES | c1cc(cc[nH+]1)c1cc[nH+]cc1.C(=O)(C#CC(=O)[O-])[O-] |
| Title of publication | 4,4'-Bipyridine-1,1'-diium acetylenedicarboxylate: a new member of the (H~2~bipy)[Cu(ox)~2~] (bipy is 4,4'-bipyridine and ox is oxalate) family |
| Authors of publication | Chen, Xiaocui; Wang, Yue; Han, Shumin; Wei, Yongju; Wang, Ruiyao |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| a | 3.805 ± 0.0003 Å |
| b | 8.6739 ± 0.0007 Å |
| c | 9.9138 ± 0.0008 Å |
| α | 114.334 ± 0.003° |
| β | 96.159 ± 0.003° |
| γ | 98.995 ± 0.003° |
| Cell volume | 289.05 ± 0.04 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0438 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.1102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181869 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99. |
2019921.cif 2019921.hkl |
| 180867 | 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 2/01/99. |
2019921.cif 2019921.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. |
2019921.cif 2019921.hkl |
| 134681 | 2015-04-04 | cif/ hkl/ Adding structures of 2019921 via cif-deposit CGI script. |
2019921.cif 2019921.hkl |
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