Information card for entry 7110812

Structure parameters

• Formula: C66 H66 Cl14 N32 O36 Zn4
• Calculated formula: C66 H66 Cl14 N32 O36 Zn4
• SMILES: C(C)#[N][Zn]123([OH2])[n]4c(cccc4)c4n[n]5[Zn]6([N]#CC)([n]7c(cccc7)c7n[n]8[Zn]9([N]#CC)([n]%10c(cccc%10)c8n[n]67)([n]6c(c7cccc[n]97)n[n]7[Zn]8([N]#CC)([OH2])([n]9c(cccc9)c7n6)[n]6c(cccc6)c6n[n]3c(c3[n]1cccc3)n[n]86)[OH2])([n]1c(c5n[n]24)cccc1)[OH2].[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(#N)C.C(#N)C.C(Cl)(Cl)Cl.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(#N)C.C(#N)C.C(Cl)(Cl)Cl
• Title of publication: A spontaneously resolved chiral molecular box: a cyclic tetranuclear ZnII complex with DPTZ (DPTZ = 3,6-di-2-pyridyl-1,2,4,5-tetrazine)
• Authors of publication: Bu, Xian-He; Tanaka, Kentaro; Shionoya, Mitsuhiko; Biradha, Kumar; Morishita, Hiromasa; Furusho, Sanae
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 11
• Pages of publication: 971
• a: 13.6982 ± 0.0017 Å
• b: 30.091 ± 0.004 Å
• c: 25.195 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10385 ± 2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No