Information card for entry 4111400

Structure parameters

• Common name: [LZn2Ca(MeOH)2](ClO4)2
• Formula: C30 H34 Ca Cl2 N4 O20 Zn2
• Calculated formula: C30 H34 Ca Cl2 N4 O20 Zn2
• SMILES: c12C=[N]3OCCO[N]4=Cc5c([O]([Ca]6789%10(OCl(=O)(=O)=O)OCl(=O)(=O)=O)[Zn]34([O]6c1c(ccc2)[O]7C)[OH]C)c1[O]8[Zn]23([N](=Cc4c(c(ccc4)[O]9C)[O]3%10)OCCO[N]2=Cc1cc5)[OH]C
• Title of publication: Ca2± and Ba2±Selective Receptors Based on Site-Selective Transmetalation of Multinuclear Polyoxime-Zinc(II) Complexes
• Authors of publication: Shigehisa Akine; Takanori Taniguchi; Toshiyuki Saiki; Tatsuya Nabeshima
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 540 - 541
• a: 10.824 ± 0.004 Å
• b: 15.726 ± 0.006 Å
• c: 22.462 ± 0.009 Å
• α: 90°
• β: 92.693 ± 0.006°
• γ: 90°
• Cell volume: 3819 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No