Information card for entry 4342482

Structure parameters

• Common name: [ZnI(L1)]2
• Formula: C32 H52 I2 N2 O6 Zn2
• Calculated formula: C32 H52 I2 N2 O6 Zn2
• SMILES: [O]1(CC[N]2([Zn]31(I)[O](c1c(cc(cc1)C(C)C)C2)[Zn]12(I)[N](Cc4c(ccc(c4)C(C)C)[O]31)(CCOC)CC[O]2C)CCOC)C
• 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: 18.8275 ± 0.0018 Å
• b: 12.7316 ± 0.0012 Å
• c: 15.829 ± 0.0016 Å
• α: 90°
• β: 99.74 ± 0.02°
• γ: 90°
• Cell volume: 3739.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0352
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No