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Information card for entry 2227674
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| Coordinates | 2227674.cif |
|---|---|
| Structure factors | 2227674.hkl |
| Original IUCr paper | HTML |
| Common name | Tris(2-amino-5-chloropyridinium hydrogen phthalate) phthalic acid solvate |
|---|---|
| Chemical name | 2-Amino-5-chloropyridinium 2-carboxybenzoate‒benzene-1,2-dicarboxylic acid (3/1) |
| Formula | C47 H39 Cl3 N6 O16 |
| Calculated formula | C47 H39 Cl3 N6 O16 |
| SMILES | Clc1c[nH+]c(N)cc1.O=C(O)c1c(cccc1)C(=O)[O-].Clc1c[nH+]c(N)cc1.O=C(O)c1c(cccc1)C(=O)[O-].Clc1c[nH+]c(N)cc1.O=C(O)c1c(cccc1)C(=O)[O-].O=C(O)c1c(cccc1)C(=O)O |
| Title of publication | 2-Amino-5-chloropyridinium 2-carboxybenzoate‒benzene-1,2-dicarboxylic acid (3/1) |
| Authors of publication | Hemamalini, Madhukar; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o2535 |
| a | 9.8522 ± 0.0002 Å |
| b | 14.0242 ± 0.0002 Å |
| c | 17.4312 ± 0.0003 Å |
| α | 68.92 ± 0.001° |
| β | 87.507 ± 0.001° |
| γ | 83.906 ± 0.001° |
| Cell volume | 2234.54 ± 0.07 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0416 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.1005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181197 (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 2/22/76. |
2227674.cif 2227674.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. |
2227674.cif 2227674.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227674.cif 2227674.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. | 2227674.cif 2227674.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227674.cif 2227674.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227674.cif 2227674.hkl |
| 4711 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227674 via cif-deposit CGI script. |
2227674.cif |
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