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Information card for entry 2234248
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| Coordinates | 2234248.cif |
|---|---|
| Structure factors | 2234248.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aqua(μ-cone-26,28-dibutoxy-25,27-bis{<i>N</i>-[5-(dimethylamino)naphthalene- 1-sulfonyl]carbamoylmethoxy}-5,11,17,23-tetrakis(1,1- dimethylethyl)calix[4]arene(2-))disodium acetonitrile tetrasolvate |
|---|---|
| Formula | C88 H112 N8 Na2 O11 S2 |
| Calculated formula | C84 H106 N6 Na2 O11 S2 |
| SMILES | S1(=[O][Na]23([O]=S(=O)(N=C4[O]2[Na]2567[O](c8c9cc(cc8Cc8cc(cc(c8[O]2CCCC)Cc2cc(cc(c2[O]6C4)Cc2cc(cc(c2[O]7CCCC)C9)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)CC([O]35)=N1)c1cccc2c(N(C)C)cccc12)[OH2])(=O)c1cccc2c(N(C)C)cccc12.N#CC.N#CC |
| Title of publication | Aqua(μ-cone-26,28-dibutoxy-25,27-bis{<i>N</i>-[5-(dimethylamino)naphthalene-1-sulfonyl]carbamoylmethoxy}-5,11,17,23-tetrakis(1,1-dimethylethyl)calix[4]arene(2{-}))disodium acetonitrile tetrasolvate |
| Authors of publication | Dinake, Pogisego; Prokhorova, Polina E.; Talanov, Vladimir S.; Butcher, Ray J.; Talanova, Galina G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | m460 - m461 |
| a | 18.9264 ± 0.0003 Å |
| b | 19.385 ± 0.0005 Å |
| c | 26.0062 ± 0.0007 Å |
| α | 81.799 ± 0.002° |
| β | 87.108 ± 0.002° |
| γ | 64.007 ± 0.002° |
| Cell volume | 8487.8 ± 0.4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0958 |
| Residual factor for significantly intense reflections | 0.0802 |
| Weighted residual factors for significantly intense reflections | 0.2354 |
| Weighted residual factors for all reflections included in the refinement | 0.2526 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181264 (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 2/23/42. |
2234248.cif 2234248.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. |
2234248.cif 2234248.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234248.cif 2234248.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. | 2234248.cif 2234248.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234248.cif 2234248.hkl |
| 55515 | 2012-05-05 | cif/ Adding structures of 2234248 via cif-deposit CGI script. |
2234248.cif |
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Users of the data should acknowledge the original authors of the
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