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Information card for entry 7114845
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| Coordinates | 7114845.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | sodium[2.2.2]cryptand cyclotriveratrylene cobalticarborane acetonitrile clathrate |
|---|---|
| Formula | C50 H89.5 B18 Co N2.5 Na O12 |
| Calculated formula | C50 H89.5 B18 Co N2.5 Na O12 |
| SMILES | [Co]12345678([BH]9%10%11[BH]%12%131[BH]1%142[BH]2%15%16[BH]%17%18%19[BH]%209([BH]9%10%12[BH]%1312[BH]%15%17%209)[CH]5%11%18[CH]6%14%16%19)[BH]125[BH]693[BH]3%104[BH]4%11%12[BH]%13%14%15[BH]%161([BH]126[BH]934[BH]%11%13%161)[CH]75%14[CH]8%10%12%15.[Na]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]7CC[O]6CC8)CC[O]4CC[O]5CC9.O(C)c1cc2c(cc1OC)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1C2.CC#N |
| Title of publication | Solid state supramolecular assemblies of charged supermolecules (Na[2.2.2]cryptate)+ and anionic carboranes with host cyclotriveratrylene |
| Authors of publication | Hardie, Michaele J.; Raston, Colin L. |
| Journal of publication | Chemical Communications |
| Year of publication | 2001 |
| Journal issue | 10 |
| Pages of publication | 905 |
| a | 16.5391 ± 0.0007 Å |
| b | 12.7151 ± 0.0003 Å |
| c | 29.6858 ± 0.0012 Å |
| α | 90° |
| β | 92.349 ± 0.001° |
| γ | 90° |
| Cell volume | 6237.6 ± 0.4 Å3 |
| Cell temperature | 123 ± 1 K |
| Ambient diffraction temperature | 123 ± 1 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.169 |
| Residual factor for significantly intense reflections | 0.127 |
| Weighted residual factors for significantly intense reflections | 0.2552 |
| Weighted residual factors for all reflections included in the refinement | 0.2787 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182221 (current) | 2016-04-20 | cif/7 Fixing Z values and formulae |
7114845.cif |
| 180262 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/48. |
7114845.cif |
| 118371 | 2014-06-30 | cif/ Adding structures of 7114845, 7114846 via cif-deposit CGI script. |
7114845.cif |
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Users of the data should acknowledge the original authors of the
structural data.