Information card for entry 7701064

Structure parameters

• Formula: C102 H100 N22 Na2 O20 S4 Zn4
• Calculated formula: C102 H100 N22 Na2 O20 S4 Zn4
• SMILES: C1(c2cccc3C(=O)N4c5[n](c6c(cccc6)s5)[Zn]567N(c8ccc(cc8)OC)C(=O)c8cccc(C(=O)N6c6[n](c9c(cccc9)s6)[Zn]4(N1c1ccc(cc1)OC)([n]23)[OH]7)[n]58)=[O][Na]1([O]=CN(C)C)([O](=CN(C)C)[Na]([O]=C2c3cccc4C(=O)N5c6[n](c7c(cccc7)s6)[Zn]678N(c9ccc(cc9)OC)C(=O)c9cccc(C(=O)N7c7[n](c%10c(cccc%10)s7)[Zn]5(N2c2ccc(cc2)OC)([n]34)[OH]8)[n]69)([O]=CN(C)C)([O]1=CN(C)C)[O]=CN(C)C)[O]=CN(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: 12.345 ± 0.005 Å
• b: 13.843 ± 0.005 Å
• c: 18.915 ± 0.005 Å
• α: 99.229 ± 0.005°
• β: 91.953 ± 0.005°
• γ: 115.123 ± 0.005°
• Cell volume: 2869.8 ± 1.7 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No