Information card for entry 4340737

Structure parameters

• Formula: C37 H41 F6 N8 O5 P Zn2
• Calculated formula: C37 H41 F6 N8 O5 P Zn2
• SMILES: c1cccc2C[N]34Cc5cccc[n]5[Zn]564([n]12)[O]1c2c(C3)cc(C)cc2C[N]23Cc4cccc([n]4[Zn]13([n]1c(cccc1C2)N)([O]=C(C)O5)OC(C)=[O]6)N.[P](F)(F)(F)(F)(F)[F-]
• 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: 11.1444 ± 0.0006 Å
• b: 17.0144 ± 0.0009 Å
• c: 20.6731 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3919.9 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No