Information card for entry 4337519

Structure parameters

• Formula: C28 H44 I2 N2 O6 Zn2
• Calculated formula: C28 H44 I2 N2 O6 Zn2
• SMILES: C1[N]2([Zn]3(I)([O](C1)C)[O](c1ccc(C)cc1C2)[Zn]12(I)[N](Cc4c(ccc(C)c4)[O]31)(CC[O]2C)CCOC)CCOC
• Title of publication: Influence of the coordination environment of zinc(II) complexes of designed Mannich ligands on phosphatase activity: a combined experimental and theoretical study.
• Authors of publication: Sanyal, Ria; Guha, Averi; Ghosh, Totan; Mondal, Tapan Kumar; Zangrando, Ennio; Das, Debasis
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 85 - 96
• a: 9.929 ± 0.005 Å
• b: 15.766 ± 0.008 Å
• c: 11.506 ± 0.006 Å
• α: 90 ± 0.006°
• β: 114.326 ± 0.005°
• γ: 90 ± 0.006°
• Cell volume: 1641.2 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0901
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No