Information card for entry 7040699

Structure parameters

• Formula: C32 H54 Cl2 N4 O4 Zn2
• Calculated formula: C32 H54 Cl2 N4 O4 Zn2
• SMILES: c12c3cc(cc1C[NH]1CC(C)(C)C[NH]4[Zn]51([O]2[Zn]12([NH](CC(C[NH]1Cc1c(c(cc(c1)CC)C4)[O]52)(C)C)C3)Cl)Cl)CC.OC.OC
• Title of publication: Syntheses, crystal structures and steady state and time-resolved fluorescence properties of a PET based macrocycle and its dinuclear Zn(II)/Cd(II)/Hg(II) complexes.
• Authors of publication: Mandal, Leena; Majumder, Samit; Mohanta, Sasankasekhar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 43
• Pages of publication: 17365 - 17381
• a: 8.0099 ± 0.0017 Å
• b: 9.963 ± 0.002 Å
• c: 12.498 ± 0.003 Å
• α: 70.153 ± 0.009°
• β: 73.594 ± 0.009°
• γ: 73.815 ± 0.009°
• Cell volume: 881.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0436
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No