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Information card for entry 2233513
Preview
| Coordinates | 2233513.cif |
|---|---|
| Structure factors | 2233513.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>cyclo</i>-Tetrakis{μ-2,2'-dimethyl-1,1'-[2,2-bis(bromomethyl)propane-1,3- diyl]di(1<i>H</i>-benzimidazole)- κ^2^<i>N</i>^3^:<i>N</i>^3'^}tetrakis[bromidocopper(I)] |
|---|---|
| Formula | C84 H88 Br12 Cu4 N16 |
| Calculated formula | C84 H88 Br12 Cu4 N16 |
| SMILES | Cc1n2CC(Cn3c([n](c4c3cccc4)[Cu]([n]3c(n(CC(Cn4c(C)[n](c5ccccc45)[Cu]([n]4c(C)n(c5ccccc45)CC(Cn4c([n](c5c4cccc5)[Cu]([n]4c(n(CC(Cn5c(C)[n](c6ccccc56)[Cu]([n]1c1c2cccc1)Br)(CBr)CBr)c1c4cccc1)C)Br)C)(CBr)CBr)Br)(CBr)CBr)c1c3cccc1)C)Br)C)(CBr)CBr |
| Title of publication | <i>cyclo</i>-Tetrakis{μ-2,2'-dimethyl-1,1'-[2,2-bis(bromomethyl)propane-1,3-diyl]di(1<i>H</i>-benzimidazole)-κ^2^<i>N</i>^3^:<i>N</i>^3'^}tetrakis[bromidocopper(I)] |
| Authors of publication | Wang, Xing; Liu, Chun-Bo; Yan, Yong-Sheng; Wang, Shen-Tang; Liu, Ling |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | m153 |
| a | 11.585 ± 0.002 Å |
| b | 12.597 ± 0.003 Å |
| c | 15.273 ± 0.003 Å |
| α | 77.75 ± 0.03° |
| β | 84.88 ± 0.03° |
| γ | 89.54 ± 0.03° |
| Cell volume | 2169.3 ± 0.8 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 | 0.1005 |
| Residual factor for significantly intense reflections | 0.0791 |
| Weighted residual factors for significantly intense reflections | 0.167 |
| Weighted residual factors for all reflections included in the refinement | 0.1769 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181257 (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 2/23/35. |
2233513.cif 2233513.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. |
2233513.cif 2233513.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233513.cif 2233513.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. | 2233513.cif 2233513.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233513.cif 2233513.hkl |
| 38309 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233513 via cif-deposit CGI script. |
2233513.cif |
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