Information card for entry 4510986

Structure parameters

• Chemical name: bis(2-hydroxyl-Pyridine)-N-oxide)-zinc-mono(1,10-Phenanthroline) hydrate
• Formula: C22 H19.33333 N4 O5.66667 Zn
• Calculated formula: C22 H19.3333 N4 O5.66667 Zn
• SMILES: c12ccccn1=[O][Zn]13([n]4c5c6c(ccc5ccc4)ccc[n]16)([O]=n1c(cccc1)O3)O2.O.O
• Title of publication: Modifying Lipophilicities of Zn(II) Coordination Species by Introduction of Ancillary Ligands: A Supramolecular Chemistry Approach
• Authors of publication: Ma, Zhenbo; Hopson, Russell; Cai, Chen; Han, Shuangbing; Moulton, Brian
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 2376
• a: 9.1837 ± 0.0018 Å
• b: 18.715 ± 0.004 Å
• c: 19.053 ± 0.004 Å
• α: 105.34 ± 0.03°
• β: 94.59 ± 0.03°
• γ: 98.05 ± 0.03°
• Cell volume: 3103.3 ± 1.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.121
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.2014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No