Information card for entry 7202567

Structure parameters

• Formula: C40 H48 N6 O20 Zn3
• Calculated formula: C40 H46 N6 O20 Zn3
• SMILES: [Zn]1234([O]=C(c5c(C)noc5C)O[Zn]([O]=C(c5c(noc5C)C)O1)(OC(=[O]3)c1c(noc1C)C)[OH]CC)OC(c1c(C)noc1C)=[O][Zn](OC(c1c(noc1C)C)=[O]2)(OC(=[O]4)c1c(noc1C)C)[OH]CC
• Title of publication: Crystal engineering of zinc(ii) and copper(ii) complexes containing 3,5-dimethylisoxazole-4-carboxylate ligand via O?H?N, C?H?A (A = N, O and ?) and bifurcated C?H?N/O interactions
• Authors of publication: Wang, Chuan-Feng; Zhu, Zhen-Yu; Zhang, Zheng-Xing; Chen, Zhen-Xia; Zhou, Xi-Geng
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 35
• a: 11.5 ± 0.005 Å
• b: 17.654 ± 0.008 Å
• c: 12.048 ± 0.005 Å
• α: 90°
• β: 95.909 ± 0.01°
• γ: 90°
• Cell volume: 2433 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1273
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.1876
• Weighted residual factors for all reflections included in the refinement: 0.2013
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No