Information card for entry 7060473

Structure parameters

• Formula: C16 H15 N O4
• Calculated formula: C16 H15 N O4
• SMILES: O=N(=O)c1ccc(cc1)/C=C/c1ccc(OC)c(OC)c1
• 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: 13.2417 ± 0.0015 Å
• b: 7.6505 ± 0.0007 Å
• c: 14.5189 ± 0.0014 Å
• α: 90°
• β: 111.612 ± 0.012°
• γ: 90°
• Cell volume: 1367.4 ± 0.3 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.1437
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1908
• Weighted residual factors for all reflections included in the refinement: 0.2551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No