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Information card for entry 2228042
Preview
| Coordinates | 2228042.cif |
|---|---|
| Structure factors | 2228042.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate |
|---|---|
| Formula | C40 H34 Cu N6 O11 |
| Calculated formula | C40 H34 Cu N6 O11 |
| SMILES | C1(=O)c2cccc3C(=O)O[Cu]45([n]23)([n]2c(C(=O)O4)cccc2C(=O)O5)O1.c12ccccc1c(c1ccccc1[nH+]2)N.c12ccccc1c(c1ccccc1[nH+]2)N.O.O.O |
| Title of publication | Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate |
| Authors of publication | Aghabozorg, Hossein; Ahmadvand, Shabnam; Mirzaei, Masoud; Khavasi, Hamid Reza |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | m1318 - m1319 |
| a | 10.921 ± 0.002 Å |
| b | 13.299 ± 0.003 Å |
| c | 14.008 ± 0.003 Å |
| α | 102.09 ± 0.03° |
| β | 103.96 ± 0.03° |
| γ | 105.38 ± 0.03° |
| Cell volume | 1820.6 ± 0.9 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0514 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0889 |
| Weighted residual factors for all reflections included in the refinement | 0.0942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181201 (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 2/22/80. |
2228042.cif 2228042.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. |
2228042.cif 2228042.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228042.cif 2228042.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. | 2228042.cif 2228042.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228042.cif 2228042.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2228042.cif 2228042.hkl |
| 5079 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2228042 via cif-deposit CGI script. |
2228042.cif |
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Users of the data should acknowledge the original authors of the
structural data.