Information card for entry 2234248

Structure parameters

• 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 ų
• 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