Information card for entry 4337331

Structure parameters

• Formula: C11 H19 Cl2 N4 O5.5 Zn
• Calculated formula: C11 H19 Cl2 N4 O5.5 Zn
• SMILES: [Zn]123(Cl)[n]4c5c(O)ccc4C[NH]1CC[NH]2CC[NH]3C5.Cl(=O)(=O)(=O)[O-].O
• Title of publication: Structural, Spectral, and Electrochemical Properties of Nickel(II), Copper(II), and Zinc(II) Complexes Containing 12-Membered Pyridine- and Pyridol-Based Tetra-aza Macrocycles.
• Authors of publication: Lincoln, Kimberly M.; Offutt, Michael E.; Hayden, Travis D.; Saunders, Ryker E.; Green, Kayla N.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 1406 - 1416
• a: 7.783 ± 0.002 Å
• b: 26.239 ± 0.008 Å
• c: 17.071 ± 0.005 Å
• α: 90°
• β: 104.446 ± 0.013°
• γ: 90°
• Cell volume: 3376 ± 1.7 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: 0.0713
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No