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Information card for entry 8102033
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| Coordinates | 8102033.cif |
|---|---|
| External links | PubChem |
| Chemical name | bis(1,3-diaminepropane)carbonatomanganese(III) chloride monohydrate |
|---|---|
| Formula | C7 H22 Cl Mn N4 O4 |
| Calculated formula | C7 H22 Cl Mn N4 O4 |
| SMILES | [Mn]123([NH2]CCC[NH2]1)([NH2]CCC[NH2]2)OC(=O)O3.O.[Cl-] |
| Title of publication | Crystal structure of bis(1,3-diaminepropane)carbonato-manganese(III) chloride monohydrate, [Mn(C~3~H~10~N~2~)~2~(CO~3~)]Cl · H~2~O |
| Authors of publication | Xu, S.-P.; Liu, C.-H.; Shao, J. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 3 |
| Pages of publication | 405 - 406 |
| a | 8.997 ± 0.002 Å |
| b | 6.781 ± 0.002 Å |
| c | 21.398 ± 0.006 Å |
| α | 90° |
| β | 91.81 ± 0.01° |
| γ | 90° |
| Cell volume | 1304.8 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0626 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1212 |
| Weighted residual factors for all reflections included in the refinement | 0.132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
8102033.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. |
8102033.cif |
| 108108 | 2014-03-27 | cif/8/ (antanas@lokys.ibt.lt) Removing some extra characters introduced while converting CIF's from one encoding into the other. |
8102033.cif |
| 107950 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102033.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102033.cif |
| 12772 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8102033 via cif-deposit CGI script. |
8102033.cif |
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