Information card for entry 4332964

Structure parameters

• Chemical name: N-(4-picolyl)-4-nitroaniline
• Formula: C12 H11 N3 O2
• Calculated formula: C12 H11 N3 O2
• SMILES: c1(NCc2ccncc2)ccc(cc1)N(=O)=O
• 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: 4.5747 ± 0.0018 Å
• b: 10.194 ± 0.004 Å
• c: 12.037 ± 0.005 Å
• α: 90°
• β: 99.73 ± 0.006°
• γ: 90°
• Cell volume: 553.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No