Information card for entry 4342483

Structure parameters

• Common name: [ZnCl(L1)]2
• Formula: C32 H52 Cl2 N2 O6 Zn2
• Calculated formula: C32 H52 Cl2 N2 O6 Zn2
• SMILES: [Zn]123([O](c4c(C[N]1(CC[O]3C)CCOC)cc(cc4)C(C)C)[Zn]13(Cl)[O]2c2c(C[N]1(CCOC)CC[O]3C)cc(cc2)C(C)C)Cl
• Title of publication: Mechanistic Implications in the Phosphatase Activity of Mannich-Based Dinuclear Zinc Complexes with Theoretical Modeling.
• Authors of publication: Sanyal, Ria; Zhang, Xuepeng; Kundu, Priyanka; Chattopadhyay, Tanmay; Zhao, Cunyuan; Mautner, Franz A.; Das, Debasis
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 2315
• a: 20.858 ± 0.002 Å
• b: 8.1399 ± 0.0008 Å
• c: 21.673 ± 0.002 Å
• α: 90°
• β: 98.09 ± 0.02°
• γ: 90°
• Cell volume: 3643.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0382
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No