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Information card for entry 8102621
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| Coordinates | 8102621.cif |
|---|---|
| External links | PubChem |
| Chemical name | diaqua-(1,10-phenanthroline)manganese(II) thiophene-2,5-dicarboxylate octahydrate, [Mn(H~2~O)~2~(C~12~H~8~N~2~)~2~][C~6~H~2~O~4~S].8H~2~O |
|---|---|
| Formula | C30 H38 Mn N4 O14 S |
| Calculated formula | C30 H38 Mn N4 O14 S |
| SMILES | [Mn]12([OH2])([OH2])([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.s1c(ccc1C(=O)[O-])C(=O)[O-].O.O.O.O.O.O.O.O |
| Title of publication | Crystal structure of diaqua-bis(1,10-phenanthroline)manganese(II) thiophene-2,5-dicarboxylate octahydrate, [Mn(H2O)2(C12H8N2)2][C6H2O4S] · 8H2O |
| Authors of publication | Xiu-Mei Li; Yan-Ling Niu; Qing-Wei Wang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 1 |
| Pages of publication | 121 |
| a | 13.8159 ± 0.0011 Å |
| b | 23.7411 ± 0.0019 Å |
| c | 10.4572 ± 0.0009 Å |
| α | 90° |
| β | 92.155 ± 0.001° |
| γ | 90° |
| Cell volume | 3427.6 ± 0.5 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0446 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1141 |
| Weighted residual factors for all reflections included in the refinement | 0.1166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102621.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102621.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102621.cif |
| 13360 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102621 via cif-deposit CGI script. |
8102621.cif |
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