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Information card for entry 2017975
Preview
| Coordinates | 2017975.cif |
|---|---|
| Structure factors | 2017975.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (6-Oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylato- κ^2^<i>O</i>^5^,<i>O</i>^6^)bis[2-(2-pyridyl)-1<i>H</i>-benzimidazole- κ^2^<i>N</i>^2^,<i>N</i>^3^)manganese(II) monohydrate |
|---|---|
| Formula | C29 H22 Mn N8 O5 |
| Calculated formula | C29 H22 Mn N8 O5 |
| SMILES | [Mn]123([n]4ccccc4c4[n]1c1c([nH]4)cccc1)([n]1ccccc1c1[n]2c2c([nH]1)cccc2)OC(=O)c1c([nH]c(=O)nc1)O3.O |
| Title of publication | (6-Oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylato-κ^2^<i>O</i>^5^,<i>O</i>^6^)bis[2-(2-pyridyl)-1<i>H</i>-benzimidazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]manganese(II) monohydrate |
| Authors of publication | Ma, Cheng-Bing; Chen, Hui; Hu, Ming-Qiang; Chen, Chang-Neng |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | m59 - m61 |
| a | 10.915 ± 0.006 Å |
| b | 15.42 ± 0.01 Å |
| c | 17.972 ± 0.012 Å |
| α | 90° |
| β | 115.945 ± 0.002° |
| γ | 90° |
| Cell volume | 2720 ± 3 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0907 |
| Residual factor for significantly intense reflections | 0.0654 |
| Weighted residual factors for significantly intense reflections | 0.1623 |
| Weighted residual factors for all reflections included in the refinement | 0.1822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017975.cif 2017975.hkl |
| 180848 | 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 2/01/79. |
2017975.cif 2017975.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2017975.cif 2017975.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017975.cif 2017975.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. | 2017975.cif 2017975.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017975.cif 2017975.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2017975.cif 2017975.hkl |
| 12057 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2017975 via cif-deposit CGI script. |
2017975.cif |
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