Information card for entry 7037550

Structure parameters

• Formula: C20 H48 N Na O10 P4 S8 Zn
• Calculated formula: C20 H48 N Na O10 P4 S8 Zn
• SMILES: C1COCCOP2(=S)S[Zn]3(SP4(=S)CP(=S)(OCCOCCOCCO4)S3)SP(=S)(OCCO1)C2.[NH+](CC)(CC)CC.O.[Na+].O
• Title of publication: Novel crown-ether-methylenediphosphonotetrathioate hybrids as Zn(ii) chelators.
• Authors of publication: Meltzer, Diana; Gottlieb, Hugo E.; Amir, Aviran; Shimon, Linda J. W.; Fischer, Bilha
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 48
• Pages of publication: 21073 - 21080
• a: 10.227 ± 0.003 Å
• b: 19.931 ± 0.006 Å
• c: 19.854 ± 0.007 Å
• α: 90°
• β: 91.939 ± 0.012°
• γ: 90°
• Cell volume: 4045 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No