Information card for entry 7701062

Structure parameters

• Formula: C114 H116 N30 Na2 O20 S8 Zn4
• Calculated formula: C114 H116 N30 Na2 O20 S8 Zn4
• SMILES: c12cccc3C(=O)N(c4nc5ccccc5s4)[Zn]45(N(C1=O)c1[n](c6ccccc6s1)[Zn]167N8C(=[O][Na]9([n]%10c(N%11C(=[O][Na]([n]%12c8sc8ccccc%128)([O]57)([O]=CN(C)C)[O]=CN(C)C)c5cccc7C(=O)N8c%12[n](c%13c(cccc%13)s%12)[Zn]%12%13%14N(C(=O)c%15cccc(C(=O)N%13c%13nc%16ccccc%16s%13)[n]%12%15)c%12[n](c%13ccccc%13s%12)[Zn]%118([n]57)[O]9%14)sc5ccccc%105)([O]=CN(C)C)[O]=CN(C)C)c5cccc(C(=O)N6c6[n]4c4c(cccc4)s6)[n]15)[n]23.CN(C)C=O.C(=O)N(C)C.C(=O)N(C)C.CN(C)C=O.C(=O)N(C)C.C(=O)N(C)C
• 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: 16.853 ± 0.005 Å
• b: 21.374 ± 0.005 Å
• c: 17.358 ± 0.005 Å
• α: 90°
• β: 90.118 ± 0.005°
• γ: 90°
• Cell volume: 6253 ± 3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0661
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No