Information card for entry 4342484

Structure parameters

• Common name: [ZnBr(L1)]2
• Formula: C32 H52 Br2 N2 O6 Zn2
• Calculated formula: C32 H52 Br2 N2 O6 Zn2
• SMILES: c1c2C[N]3(CCOC)CC[O](C)[Zn]43([O](c2ccc1C(C)C)[Zn]12([N](Cc3c(ccc(c3)C(C)C)[O]41)(CCOC)CC[O]2C)Br)Br
• 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: 12.0114 ± 0.0013 Å
• b: 19.4652 ± 0.0019 Å
• c: 7.908 ± 0.0008 Å
• α: 90°
• β: 96.62 ± 0.017°
• γ: 90°
• Cell volume: 1836.6 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No