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Information card for entry 2230713
Preview
| Coordinates | 2230713.cif |
|---|---|
| Structure factors | 2230713.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Hexakis(1-benzyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)manganese(II) bis(perchlorate) |
|---|---|
| Formula | C60 H60 Cl2 Mn N12 O8 |
| Calculated formula | C60 H60 Cl2 Mn N12 O8 |
| SMILES | c1[n](ccn1Cc1ccccc1)[Mn]([n]1cn(cc1)Cc1ccccc1)([n]1cn(cc1)Cc1ccccc1)([n]1cn(cc1)Cc1ccccc1)([n]1cn(cc1)Cc1ccccc1)[n]1cn(cc1)Cc1ccccc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O |
| Title of publication | Hexakis(1-benzyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)manganese(II) bis(perchlorate) |
| Authors of publication | Dong, Gui-Ying; Liu, Tong-Fei; He, Cui-Hong; Deng, Xiao-Chen; Shi, Xiao-Ge |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | m960 |
| a | 9.2832 ± 0.0019 Å |
| b | 12.744 ± 0.003 Å |
| c | 13.317 ± 0.003 Å |
| α | 84.55 ± 0.03° |
| β | 79.56 ± 0.03° |
| γ | 75.87 ± 0.03° |
| Cell volume | 1500.4 ± 0.6 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.091 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.16 |
| Weighted residual factors for all reflections included in the refinement | 0.1875 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.835 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2230713.cif 2230713.hkl |
| 181229 | 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 2/23/07. |
2230713.cif 2230713.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. |
2230713.cif 2230713.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230713.cif 2230713.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. | 2230713.cif 2230713.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230713.cif 2230713.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230713.cif 2230713.hkl |
| 23028 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230713 via cif-deposit CGI script. |
2230713.cif |
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Users of the data should acknowledge the original authors of the
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