Information card for entry 7011938

Structure parameters

• Formula: C28 H48 Br2 N6 O4 Zn2
• Calculated formula: C28 H44 Br2 N6 O4 Zn2
• SMILES: [Br-].C1C[NH]2[Zn]345[N]61CC[O]4[Zn]147[N](CC[NH]1Cc1cccc(C[NH]3CC6)c1)(CC[O]57)CC[NH]4Cc1cccc(c1)C2.O.[Br-].O
• Title of publication: Synthesis and properties of a dizinc complex of a novel macrocyclic ligand with two alcohol-pendants: a model for alkaline phosphatase
• Authors of publication: Yang, De-xi; Li, Shu-an; Li, Dong-feng; Xia, Jiang; Yu, Kai-bei; Tang, Wen-xia
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 21
• Pages of publication: 4042
• a: 18.149 ± 0.002 Å
• b: 8.365 ± 0.001 Å
• c: 21.169 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3213.8 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No