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Information card for entry 2241991
Preview
| Coordinates | 2241991.cif |
|---|---|
| Structure factors | 2241991.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[<i>cis</i>-(1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)bis(thiocyanato-κ<i>N</i>)chromium(III)] dichromate monohydrate |
|---|---|
| Formula | C24 H50 Cr4 N12 O8 S4 |
| Calculated formula | C24 H50 Cr4 N12 O8 S4 |
| Title of publication | Crystal structure of bis[<i>cis</i>-(1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)(thiocyanato-κ<i>N</i>)chromium(III)] dichromate monohydrate from synchrotron X-ray diffraction data |
| Authors of publication | Moon, Dohyun; Takase, Masahiro; Akitsu, Takashiro; Choi, Jong-Ha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 1 |
| Pages of publication | 72 - 75 |
| a | 16.044 ± 0.002 Å |
| b | 16.221 ± 0.002 Å |
| c | 15.041 ± 0.002 Å |
| α | 90° |
| β | 93.335 ± 0.003° |
| γ | 90° |
| Cell volume | 3907.8 ± 0.9 Å3 |
| Cell temperature | 243 ± 2 K |
| Ambient diffraction temperature | 243 ± 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 | 0.0658 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.1386 |
| Weighted residual factors for all reflections included in the refinement | 0.1475 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.62 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241991.cif 2241991.hkl |
| 189329 | 2016-12-23 | cif/ hkl/ Adding structures of 2241991 via cif-deposit CGI script. |
2241991.cif 2241991.hkl |
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Users of the data should acknowledge the original authors of the
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