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Information card for entry 2018487
Preview
| Coordinates | 2018487.cif |
|---|---|
| Structure factors | 2018487.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 5,6-dioxo-1,10-phenanthroline-2,9-dicarboxylic acid dihydrate |
|---|---|
| Formula | C14 H10 N2 O8 |
| Calculated formula | C14 H10 N2 O8 |
| SMILES | O=C(O)c1nc2c(cc1)C(=O)C(=O)c1c2nc(cc1)C(=O)O.O.O |
| Title of publication | Synthesis and supramolecular networks of 5,6-dioxo-1,10-phenanthroline-2,9-dicarboxylic acid dihydrate and its first coordination compound <i>cis</i>-diaquachlorido(5,6-dioxo-1,10-phenanthroline-2,9-dicarboxylic acid-κ^4^<i>O</i>^2^,<i>N</i>,<i>N</i>',<i>O</i>^9^)manganese(II) chloride dihydrate |
| Authors of publication | Jin, Shuang; Wen, Mei-Feng; Liu, Lu-Fang; Gao, Ming-Juan; Wu, Jian-Zhong |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | m135 - m138 |
| a | 7.206 ± 0.002 Å |
| b | 15.968 ± 0.006 Å |
| c | 13.055 ± 0.003 Å |
| α | 90° |
| β | 115.049 ± 0.013° |
| γ | 90° |
| Cell volume | 1360.9 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0835 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1162 |
| Weighted residual factors for all reflections included in the refinement | 0.1383 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018487.cif 2018487.hkl |
| 180853 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/84. |
2018487.cif 2018487.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018487.cif 2018487.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018487.cif 2018487.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. | 2018487.cif 2018487.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018487.cif 2018487.hkl |
| 60332 | 2012-06-14 | cif/ Adding structures of 2018487, 2018488 via cif-deposit CGI script. |
2018487.cif |
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Users of the data should acknowledge the original authors of the
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