Information card for entry 7060472

Structure parameters

• Formula: C16 H14 Cl N O4
• Calculated formula: C16 H14 Cl N O4
• SMILES: Clc1c(/C=C/c2ccc(N(=O)=O)cc2)ccc(OC)c1OC
• Title of publication: Nonlinear optical properties of diaromatic stilbene, butadiene and thiophene derivatives
• Authors of publication: Kukkonen, Esa; Lahtinen, Elmeri; Myllyperkiö, Pasi; Haukka, Matti; Konu, Jari
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 15
• Pages of publication: 6640 - 6650
• a: 4.2178 ± 0.0002 Å
• b: 16.5839 ± 0.0006 Å
• c: 10.27 ± 0.0004 Å
• α: 90°
• β: 93.821 ± 0.004°
• γ: 90°
• Cell volume: 716.76 ± 0.05 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No