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Information card for entry 2232738
Preview
| Coordinates | 2232738.cif |
|---|---|
| Structure factors | 2232738.hkl |
| Original IUCr paper | HTML |
| Chemical name | Octakis(3-methylanilinium) hexachloridocadmate tetrachloride |
|---|---|
| Formula | C56 H80 Cd Cl10 N8 |
| Calculated formula | C56 H80 Cd Cl10 N8 |
| SMILES | c1(cc(ccc1)C)[NH3+].Cc1cc([NH3+])ccc1.[NH3+]c1cc(ccc1)C.Cc1cc([NH3+])ccc1.[Cd](Cl)(Cl)([Cl-])([Cl-])([Cl-])[Cl-].[Cl-].[Cl-].c1(cc(ccc1)C)[NH3+].Cc1cc([NH3+])ccc1.[NH3+]c1cccc(C)c1.[NH3+]c1cc(ccc1)C.[Cl-].[Cl-] |
| Title of publication | Octakis(3-methylanilinium) hexachloridocadmate tetrachloride |
| Authors of publication | Liu, Ming-Liang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1827 |
| a | 8.8863 ± 0.0018 Å |
| b | 14.116 ± 0.003 Å |
| c | 14.251 ± 0.003 Å |
| α | 87.92 ± 0.03° |
| β | 71.88 ± 0.03° |
| γ | 75.2 ± 0.03° |
| Cell volume | 1640.8 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0892 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1261 |
| Weighted residual factors for all reflections included in the refinement | 0.1436 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.905 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181249 (current) | 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 2/23/27. |
2232738.cif 2232738.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. |
2232738.cif 2232738.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232738.cif 2232738.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. | 2232738.cif 2232738.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232738.cif 2232738.hkl |
| 31616 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232738 via cif-deposit CGI script. |
2232738.cif |
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Users of the data should acknowledge the original authors of the
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