Information card for entry 7221136

Structure parameters

• Formula: C42 H67 Cl4 N11 O14 Zn2
• Calculated formula: C42 H63 Cl4 N11 O14 Zn2
• SMILES: C1C[NH]2Cc3ccc(cc3)C[NH]3CC[N]45CC[NH]6Cc7ccc(C[NH]8CC[N]91CC[NH]1Cc%10ccc(cc%10)C[NH](CC4)[Zn]356[Cl][Zn]2891)cc7.CC#N.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.O.N#CC.O
• Title of publication: Synthesis and structures of dinuclear cryptates with Zn(ii), Cd(ii) and Hg(ii): tuning the cascade binding mode with metal ions
• Authors of publication: Yan, Feng; Zhuang, Xiao-Mei; Lu, Tong-Bu
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 30
• Pages of publication: 5832
• a: 13.149 ± 0.005 Å
• b: 14.006 ± 0.005 Å
• c: 15.694 ± 0.006 Å
• α: 87.296 ± 0.007°
• β: 66.076 ± 0.007°
• γ: 81.938 ± 0.006°
• Cell volume: 2615.7 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1103
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No