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Information card for entry 2234903
Preview
| Coordinates | 2234903.cif |
|---|---|
| Structure factors | 2234903.hkl |
| Original IUCr paper | HTML |
| Chemical name | 9-Aminoacridinium bis(pyridine-2,6-dicarboxylato- κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)ferrate(III) tetrahydrate |
|---|---|
| Formula | C27 H25 Fe N4 O12 |
| Calculated formula | C27 H25 Fe N4 O12 |
| SMILES | [Fe]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)OC(=O)c1[n]4c(ccc1)C(=O)O2.[nH+]1c2ccccc2c(N)c2ccccc12.O.O.O.O |
| Title of publication | 9-Aminoacridinium bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)ferrate(III) tetrahydrate |
| Authors of publication | Mirzaei, Masoud; Eshtiagh-Hosseini, Hossein; Eydizadeh, Ehsan; Yousefi, Zakieh; Molčanov, Krešimir |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | m761 - m762 |
| a | 9.613 ± 0.0001 Å |
| b | 18.9256 ± 0.0002 Å |
| c | 15.9563 ± 0.0002 Å |
| α | 90° |
| β | 96.037 ± 0.001° |
| γ | 90° |
| Cell volume | 2886.86 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for all reflections included in the refinement | 0.1783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181271 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/49. |
2234903.cif 2234903.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2234903.cif 2234903.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234903.cif 2234903.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. | 2234903.cif 2234903.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234903.cif 2234903.hkl |
| 61520 | 2012-07-05 | cif/ Adding structures of 2234903 via cif-deposit CGI script. |
2234903.cif |
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