Information card for entry 4332965

Structure parameters

• Chemical name: N-(4-picolyl)-4-nitroaniline - Zinc(II) acetate
• Formula: C28 H28 N6 O8 Zn
• Calculated formula: C28 H28 N6 O8 Zn
• SMILES: [n]1([Zn]([n]2ccc(cc2)CNc2ccc(N(=O)=O)cc2)(OC(=O)C)OC(=O)C)ccc(cc1)CNc1ccc(N(=O)=O)cc1
• Title of publication: SHG Active Crystals of a Remote Functionalized Achiral NLO-phore Assembled through Zinc(II) Complexation
• Authors of publication: Prakash, M. Jaya; Radhakrishnan, T. P.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 24
• Pages of publication: 9758 - 9764
• a: 10.406 ± 0.004 Å
• b: 10.387 ± 0.004 Å
• c: 14.203 ± 0.006 Å
• α: 90°
• β: 108.928 ± 0.006°
• γ: 90°
• Cell volume: 1452.2 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No