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Information card for entry 2234857
Preview
| Coordinates | 2234857.cif |
|---|---|
| Structure factors | 2234857.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetrakis(4-methoxyanilinium) hexachloridobismuthate(III) chloride monohydrate |
|---|---|
| Formula | C28 H42 Bi Cl7 N4 O5 |
| Calculated formula | C28 H42 Bi Cl7 N4 O5 |
| SMILES | COc1ccc(cc1)[NH3+].COc1ccc([NH3+])cc1.O.[Bi]([Cl-])(Cl)([Cl-])([Cl-])(Cl)Cl.[Cl-].COc1ccc(cc1)[NH3+].COc1ccc([NH3+])cc1 |
| Title of publication | Tetrakis(4-methoxyanilinium) hexachloridobismuthate(III) chloride monohydrate |
| Authors of publication | Liu, Ming-Liang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | m652 |
| a | 25.806 ± 0.005 Å |
| b | 7.7081 ± 0.0015 Å |
| c | 19.55 ± 0.004 Å |
| α | 90° |
| β | 104.27 ± 0.03° |
| γ | 90° |
| Cell volume | 3768.8 ± 1.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0498 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0604 |
| Weighted residual factors for all reflections included in the refinement | 0.065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181270 (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 2/23/48. |
2234857.cif 2234857.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. |
2234857.cif 2234857.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234857.cif 2234857.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. | 2234857.cif 2234857.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234857.cif 2234857.hkl |
| 60363 | 2012-06-14 | cif/ Adding structures of 2234857 via cif-deposit CGI script. |
2234857.cif |
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