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Information card for entry 2234248
Preview
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 |
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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 |
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The link is: https://www.crystallography.net/2234248.html
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