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Information card for entry 2228041
Preview
| Coordinates | 2228041.cif |
|---|---|
| Structure factors | 2228041.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 | [Cu]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)OC(=O)c1[n]4c(ccc1)C(=O)O2.[nH+]1c2ccccc2c(N)c2ccccc12.[nH+]1c2ccccc2c(N)c2ccccc12.O.O.O |
| Title of publication | Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate |
| Authors of publication | Derikvand, Zohreh; Attar Gharamaleki, Jafar; Stoeckli-Evans, Helen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | m1316 - m1317 |
| a | 10.876 ± 0.0016 Å |
| b | 13.283 ± 0.002 Å |
| c | 13.982 ± 0.0019 Å |
| α | 102.056 ± 0.012° |
| β | 103.785 ± 0.011° |
| γ | 105.573 ± 0.012° |
| Cell volume | 1807.6 ± 0.5 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0711 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0662 |
| Weighted residual factors for all reflections included in the refinement | 0.0728 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.871 |
| 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. |
2228041.cif 2228041.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. |
2228041.cif 2228041.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228041.cif 2228041.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. | 2228041.cif 2228041.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228041.cif 2228041.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2228041.cif 2228041.hkl |
| 5078 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2228041 via cif-deposit CGI script. |
2228041.cif |
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Users of the data should acknowledge the original authors of the
structural data.