Information card for entry 7221137

Structure parameters

• Formula: C42 H67 Br Cl3 N11 O14 Zn2
• Calculated formula: C42 H67 Br Cl3 N11 O14 Zn2
• SMILES: [Br]1[Zn]234[N]56CC[NH]4Cc4ccc(cc4)C[NH]4[Zn]781[N](CC[NH]7Cc1ccc(cc1)C[NH]3CC5)(CC[NH]8Cc1ccc(cc1)C[NH]2CC6)CC4.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.N#CC.N#CC.O.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: 13.253 ± 0.004 Å
• b: 14.04 ± 0.005 Å
• c: 15.795 ± 0.005 Å
• α: 87.47 ± 0.006°
• β: 65.997 ± 0.006°
• γ: 82.199 ± 0.006°
• Cell volume: 2659.8 ± 1.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.1004
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No