Information card for entry 4337520

Structure parameters

• Formula: C21 H38 Cl2 N2 O5 Zn
• Calculated formula: C21 H38 Cl2 N2 O5 Zn
• SMILES: [Zn]1(Cl)(Cl)[N](Cc2c(O1)c(cc(c2)C)C[NH+](CCOC)CCOC)(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: 9.161 ± 0.004 Å
• b: 9.568 ± 0.004 Å
• c: 16.493 ± 0.007 Å
• α: 84.493 ± 0.005°
• β: 88.106 ± 0.005°
• γ: 63.801 ± 0.004°
• Cell volume: 1291.1 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No