Information card for entry 4302224

Structure parameters

• Formula: C56 H44 Br6 Cl6 N8 O8 Zn3
• Calculated formula: C56 H44 Br6 Cl6 N8 O8 Zn3
• SMILES: [Zn]12345[N](=Cc6c(O2)c(Br)cc(Cl)c6)CC[N]21CC[N]16[Zn]78([N]9(CC1)CC[N]1%10[Zn]%11%12([N](CC1)=Cc1cc(cc(Br)c1O%11)Cl)([O]7c1c([C@@H]9%10)cc(Cl)cc1Br)Oc1c(Br)cc(Cl)cc1C=[O]8%12)([O]3c1c([C@H]26)cc(Cl)cc1Br)[O]5=Cc1c(O4)c(Br)cc(Cl)c1.N#CC.N#CC.[Zn]12345[N](=Cc6c(O2)c(Br)cc(Cl)c6)CC[N]21CC[N]16[Zn]78([N]9(CC1)CC[N]1%10[Zn]%11%12([N](CC1)=Cc1cc(cc(Br)c1O%11)Cl)([O]7c1c([C@H]9%10)cc(Cl)cc1Br)Oc1c(Br)cc(Cl)cc1C=[O]8%12)([O]3c1c([C@@H]26)cc(Cl)cc1Br)[O]5=Cc1c(O4)c(Br)cc(Cl)c1.N#CC.N#CC
• Title of publication: Zn3, Ni3, and Cu3 Complexes of a Novel Tricompartmental Acyclic Ligand
• Authors of publication: Matilde Fondo; Noelia Ocampo; Ana M. García-Deibe; Jesús Sanmartín
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 4971 - 4979
• a: 15.1332 ± 0.0013 Å
• b: 13.9245 ± 0.0013 Å
• c: 30.334 ± 0.003 Å
• α: 90°
• β: 99.398 ± 0.002°
• γ: 90°
• Cell volume: 6306.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1129
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No