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Information card for entry 2230181
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| Coordinates | 2230181.cif |
|---|---|
| Structure factors | 2230181.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>,<i>N</i>'-Dicarboxy-<i>N</i>,<i>N</i>'-dicarboxylato(<i>m</i>- phenylene)dimethanaminium monohydrate |
|---|---|
| Formula | C16 H22 N2 O9 |
| Calculated formula | C16 H22 N2 O9 |
| SMILES | c1(cc(ccc1)C[NH+](CC(=O)O)CC(=O)[O-])C[NH+](CC(=O)O)CC(=O)[O-].O |
| Title of publication | <i>N</i>,<i>N</i>'-Dicarboxy-<i>N</i>,<i>N</i>'-dicarboxylato(<i>m</i>-phenylene)dimethanaminium monohydrate |
| Authors of publication | Qiang, Yu-Xing; Zhu, Shou-Rong; Shao, Min |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1174 |
| a | 22.491 ± 0.003 Å |
| b | 5.4342 ± 0.0007 Å |
| c | 14.3118 ± 0.0019 Å |
| α | 90° |
| β | 106.788 ± 0.002° |
| γ | 90° |
| Cell volume | 1674.6 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0358 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0652 |
| Weighted residual factors for all reflections included in the refinement | 0.0691 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.968 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181223 (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 2/23/01. |
2230181.cif 2230181.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2230181.cif 2230181.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230181.cif 2230181.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. | 2230181.cif 2230181.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230181.cif 2230181.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230181.cif 2230181.hkl |
| 20260 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230181 via cif-deposit CGI script. |
2230181.cif |
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Users of the data should acknowledge the original authors of the
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