Information card for entry 4340733

Structure parameters

• Formula: C46 H55 N7 O7 Zn2
• Calculated formula: C46 H55 N7 O7 Zn2
• SMILES: c1cccc2C[N]34Cc5c(cccc5)O[Zn]54([n]12)[O]1c2c(C3)cc(C)cc2C[N]23Cc4cccc([n]4[Zn]13([n]1c(cccc1C2)NC(=O)C(C)(C)C)([O]=C(C)O5)O)NC(=O)C(C)(C)C
• Title of publication: Dinuclear Zinc(II) Complexes with Hydrogen Bond Donors as Structural and Functional Phosphatase Models.
• Authors of publication: Bosch, Simone; Comba, Peter; Gahan, Lawrence R.; Schenk, Gerhard
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 9036 - 9051
• a: 13.3627 ± 0.0008 Å
• b: 14.0727 ± 0.0008 Å
• c: 14.7688 ± 0.001 Å
• α: 70.854 ± 0.006°
• β: 66.835 ± 0.006°
• γ: 62.523 ± 0.006°
• Cell volume: 2228.5 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No