Information card for entry 7701063

Structure parameters

• Formula: C64 H58 N24 Na2 O14 S8 Zn4
• Calculated formula: C64 H58 N24 Na2 O14 S8 Zn4
• SMILES: c12cccc3C4=[O][Na]5([O]=CN(C)C)([O]=CN(C)C)[n]6c(N7C(=[O][Na]8([O]=CN(C)C)([O]=CN(C)C)[n]9c(N4[Zn]4%10([n]23)N(C1=O)c1[n](ccs1)[Zn]12(N(C(=O)c3cccc(C(=O)N2c2[n]4ccs2)[n]13)c1nccs1)[O]8%10)scc9)c1cccc2C(=O)N3c4[n](ccs4)[Zn]489N(C(=O)c%10cccc(C(=O)N8c8[n](ccs8)[Zn]73([n]12)[O]59)[n]4%10)c1nccs1)scc6
• Title of publication: Selective sensing of ATP by hydroxide-bridged dizinc(ii) complexes offering a hydrogen bonding cavity.
• Authors of publication: Bansal, Deepak; Gupta, Rajeev
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 39
• Pages of publication: 14737 - 14747
• a: 12.822 ± 0.005 Å
• b: 20.303 ± 0.005 Å
• c: 15.546 ± 0.005 Å
• α: 90°
• β: 94.467 ± 0.005°
• γ: 90°
• Cell volume: 4035 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No